Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152757/Gau-32003.inp" -scrdir="/scratch/webmo-13362/152757/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32004. 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 3-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; ---------- C4H8Br(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.77482 B2 1.89966 B3 1.11314 B4 1.11314 B5 1.51798 B6 1.11319 B7 1.1131 B8 1.1134 B9 1.51798 B10 1.1131 B11 1.11319 B12 1.1134 A1 62.24523 A2 113.95453 A3 113.95453 A4 111.0052 A5 110.38673 A6 110.30248 A7 110.50116 A8 111.0052 A9 110.30248 A10 110.38673 A11 110.50116 D1 106.6818 D2 -106.6818 D3 -111.16744 D4 54.80621 D5 174.22396 D6 -65.66832 D7 111.16744 D8 -174.22396 D9 -54.80621 D10 65.66832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7748 estimate D2E/DX2 ! ! R2 R(1,3) 1.8997 estimate D2E/DX2 ! ! R3 R(1,6) 1.518 estimate D2E/DX2 ! ! R4 R(1,10) 1.518 estimate D2E/DX2 ! ! R5 R(2,3) 1.9022 estimate D2E/DX2 ! ! R6 R(2,4) 1.1131 estimate D2E/DX2 ! ! R7 R(2,5) 1.1131 estimate D2E/DX2 ! ! R8 R(6,7) 1.1132 estimate D2E/DX2 ! ! R9 R(6,8) 1.1131 estimate D2E/DX2 ! ! R10 R(6,9) 1.1134 estimate D2E/DX2 ! ! R11 R(10,11) 1.1131 estimate D2E/DX2 ! ! R12 R(10,12) 1.1132 estimate D2E/DX2 ! ! R13 R(10,13) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.0052 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.0052 estimate D2E/DX2 ! ! A3 A(3,1,6) 117.7259 estimate D2E/DX2 ! ! A4 A(3,1,10) 117.7259 estimate D2E/DX2 ! ! A5 A(6,1,10) 121.0477 estimate D2E/DX2 ! ! A6 A(1,2,4) 113.9545 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.9545 estimate D2E/DX2 ! ! A8 A(3,2,4) 114.9503 estimate D2E/DX2 ! ! A9 A(3,2,5) 114.9503 estimate D2E/DX2 ! ! A10 A(4,2,5) 122.1863 estimate D2E/DX2 ! ! A11 A(1,6,7) 110.3867 estimate D2E/DX2 ! ! A12 A(1,6,8) 110.3025 estimate D2E/DX2 ! ! A13 A(1,6,9) 110.5012 estimate D2E/DX2 ! ! A14 A(7,6,8) 108.1155 estimate D2E/DX2 ! ! A15 A(7,6,9) 108.8612 estimate D2E/DX2 ! ! A16 A(8,6,9) 108.6113 estimate D2E/DX2 ! ! A17 A(1,10,11) 110.3025 estimate D2E/DX2 ! ! A18 A(1,10,12) 110.3867 estimate D2E/DX2 ! ! A19 A(1,10,13) 110.5012 estimate D2E/DX2 ! ! A20 A(11,10,12) 108.1155 estimate D2E/DX2 ! ! A21 A(11,10,13) 108.6113 estimate D2E/DX2 ! ! A22 A(12,10,13) 108.8612 estimate D2E/DX2 ! ! D1 D(6,1,2,4) -4.4856 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 142.1508 estimate D2E/DX2 ! ! D3 D(10,1,2,4) -142.1508 estimate D2E/DX2 ! ! D4 D(10,1,2,5) 4.4856 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 54.8062 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 174.224 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -65.6683 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -13.9872 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 105.4305 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -134.4617 estimate D2E/DX2 ! ! D11 D(10,1,6,7) -172.4032 estimate D2E/DX2 ! ! D12 D(10,1,6,8) -52.9854 estimate D2E/DX2 ! ! D13 D(10,1,6,9) 67.1223 estimate D2E/DX2 ! ! D14 D(2,1,10,11) -174.224 estimate D2E/DX2 ! ! D15 D(2,1,10,12) -54.8062 estimate D2E/DX2 ! ! D16 D(2,1,10,13) 65.6683 estimate D2E/DX2 ! ! D17 D(3,1,10,11) -105.4305 estimate D2E/DX2 ! ! D18 D(3,1,10,12) 13.9872 estimate D2E/DX2 ! ! D19 D(3,1,10,13) 134.4617 estimate D2E/DX2 ! ! D20 D(6,1,10,11) 52.9854 estimate D2E/DX2 ! ! D21 D(6,1,10,12) 172.4032 estimate D2E/DX2 ! ! D22 D(6,1,10,13) -67.1223 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.774819 3 35 0 1.681104 0.000000 0.884651 4 1 0 -0.292010 0.974446 2.226765 5 1 0 -0.292010 -0.974446 2.226765 6 6 0 -0.511710 1.321493 -0.544124 7 1 0 0.074918 2.168024 -0.121697 8 1 0 -0.409491 1.348472 -1.652197 9 1 0 -1.584907 1.461461 -0.282767 10 6 0 -0.511710 -1.321493 -0.544124 11 1 0 -0.409491 -1.348472 -1.652197 12 1 0 0.074918 -2.168024 -0.121697 13 1 0 -1.584907 -1.461461 -0.282767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.774819 0.000000 3 Br 1.899662 1.902239 0.000000 4 H 2.448121 1.113135 2.577595 0.000000 5 H 2.448121 1.113135 2.577595 1.948892 0.000000 6 C 1.517979 2.717662 2.931923 2.801167 3.605195 7 H 2.172729 2.881443 2.879739 2.659801 3.940181 8 H 2.171592 3.705469 3.553106 3.898723 4.522841 9 H 2.174340 2.980178 3.763716 2.864702 3.728670 10 C 1.517979 2.717662 2.931923 3.605195 2.801167 11 H 2.171592 3.705469 3.553106 4.522841 3.898723 12 H 2.172729 2.881443 2.879739 3.940181 2.659801 13 H 2.174340 2.980178 3.763716 3.728670 2.864702 6 7 8 9 10 6 C 0.000000 7 H 1.113189 0.000000 8 H 1.113105 1.802427 0.000000 9 H 1.113396 1.811130 1.808233 0.000000 10 C 2.642986 3.563608 2.892575 2.994143 0.000000 11 H 2.892575 3.865595 2.696944 3.339561 1.113105 12 H 3.563608 4.336048 3.865595 3.994261 1.113189 13 H 2.994143 3.994261 3.339561 2.922922 1.113396 11 12 13 11 H 0.000000 12 H 1.802427 0.000000 13 H 1.808233 1.811130 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049617 0.892306 0.000000 2 6 0 -1.437401 -0.076592 0.000000 3 35 0 0.226157 -0.999136 0.000000 4 1 0 -1.975472 -0.078657 0.974446 5 1 0 -1.975472 -0.078657 -0.974446 6 6 0 0.226157 1.618082 1.321493 7 1 0 0.192478 0.895973 2.168024 8 1 0 1.210349 2.137351 1.348472 9 1 0 -0.578691 2.374573 1.461461 10 6 0 0.226157 1.618082 -1.321493 11 1 0 1.210349 2.137351 -1.348472 12 1 0 0.192478 0.895973 -2.168024 13 1 0 -0.578691 2.374573 -1.461461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9211181 2.3821446 2.1783712 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 352.8468632319 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.03D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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 (A') (A') (A') (A') (A") (A") (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24242404. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.59383982 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0065 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.19201 -62.15359 -56.67291 -56.67179 -56.66882 Alpha occ. eigenvalues -- -10.48980 -10.47177 -10.37955 -10.37954 -8.86552 Alpha occ. eigenvalues -- -6.81622 -6.81267 -6.80240 -2.93439 -2.93426 Alpha occ. eigenvalues -- -2.92576 -2.92290 -2.92105 -1.12735 -0.96144 Alpha occ. eigenvalues -- -0.88832 -0.87191 -0.76211 -0.68043 -0.66296 Alpha occ. eigenvalues -- -0.63657 -0.61482 -0.60465 -0.57222 -0.56227 Alpha occ. eigenvalues -- -0.55305 -0.52194 -0.48914 Alpha virt. eigenvalues -- -0.26064 -0.19401 -0.13909 -0.09113 -0.05511 Alpha virt. eigenvalues -- -0.04174 -0.02694 -0.02340 0.00375 0.00432 Alpha virt. eigenvalues -- 0.01499 0.03313 0.07056 0.08663 0.19222 Alpha virt. eigenvalues -- 0.20536 0.21551 0.21956 0.25503 0.28566 Alpha virt. eigenvalues -- 0.29356 0.31642 0.32512 0.38809 0.40474 Alpha virt. eigenvalues -- 0.47614 0.48803 0.50144 0.55369 0.57159 Alpha virt. eigenvalues -- 0.57529 0.63215 0.65784 0.67156 0.68737 Alpha virt. eigenvalues -- 0.71265 0.72052 0.72542 0.74727 0.75564 Alpha virt. eigenvalues -- 0.78375 0.81554 0.88343 1.09065 1.20010 Alpha virt. eigenvalues -- 1.21222 1.25109 1.33090 1.39179 1.47976 Alpha virt. eigenvalues -- 1.62900 1.68849 1.70188 1.73668 1.82268 Alpha virt. eigenvalues -- 1.84268 1.84795 1.88300 1.94070 1.98982 Alpha virt. eigenvalues -- 2.02196 2.04642 2.14480 2.20212 2.21094 Alpha virt. eigenvalues -- 2.42733 2.43352 3.83744 3.99024 4.07998 Alpha virt. eigenvalues -- 4.26928 8.39956 73.80763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042399 0.233025 0.192062 -0.017428 -0.017428 0.348148 2 C 0.233025 5.307435 0.138083 0.361320 0.361320 -0.034613 3 Br 0.192062 0.138083 34.462909 -0.025353 -0.025353 -0.047030 4 H -0.017428 0.361320 -0.025353 0.414500 -0.015959 0.002400 5 H -0.017428 0.361320 -0.025353 -0.015959 0.414500 0.000674 6 C 0.348148 -0.034613 -0.047030 0.002400 0.000674 5.138207 7 H -0.029270 -0.003079 -0.001018 0.001300 0.000013 0.367563 8 H -0.033279 0.003814 -0.001291 -0.000040 -0.000050 0.372749 9 H -0.026356 -0.007346 0.004283 0.000361 0.000176 0.370004 10 C 0.348148 -0.034613 -0.047030 0.000674 0.002400 -0.047474 11 H -0.033279 0.003814 -0.001291 -0.000050 -0.000040 -0.003258 12 H -0.029270 -0.003079 -0.001018 0.000013 0.001300 0.003516 13 H -0.026356 -0.007346 0.004283 0.000176 0.000361 -0.000520 7 8 9 10 11 12 1 C -0.029270 -0.033279 -0.026356 0.348148 -0.033279 -0.029270 2 C -0.003079 0.003814 -0.007346 -0.034613 0.003814 -0.003079 3 Br -0.001018 -0.001291 0.004283 -0.047030 -0.001291 -0.001018 4 H 0.001300 -0.000040 0.000361 0.000674 -0.000050 0.000013 5 H 0.000013 -0.000050 0.000176 0.002400 -0.000040 0.001300 6 C 0.367563 0.372749 0.370004 -0.047474 -0.003258 0.003516 7 H 0.500944 -0.021102 -0.020717 0.003516 -0.000011 -0.000130 8 H -0.021102 0.480016 -0.022051 -0.003258 0.003280 -0.000011 9 H -0.020717 -0.022051 0.471746 -0.000520 -0.000261 -0.000033 10 C 0.003516 -0.003258 -0.000520 5.138207 0.372749 0.367563 11 H -0.000011 0.003280 -0.000261 0.372749 0.480016 -0.021102 12 H -0.000130 -0.000011 -0.000033 0.367563 -0.021102 0.500944 13 H -0.000033 -0.000261 0.000894 0.370004 -0.022051 -0.020717 13 1 C -0.026356 2 C -0.007346 3 Br 0.004283 4 H 0.000176 5 H 0.000361 6 C -0.000520 7 H -0.000033 8 H -0.000261 9 H 0.000894 10 C 0.370004 11 H -0.022051 12 H -0.020717 13 H 0.471746 Mulliken charges: 1 1 C 0.048883 2 C -0.318732 3 Br 0.347764 4 H 0.278085 5 H 0.278085 6 C -0.470367 7 H 0.202023 8 H 0.221481 9 H 0.229820 10 C -0.470367 11 H 0.221481 12 H 0.202023 13 H 0.229820 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048883 2 C 0.237438 3 Br 0.347764 6 C 0.182958 10 C 0.182958 Electronic spatial extent (au): = 646.9140 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4141 Y= 1.4477 Z= 0.0000 Tot= 2.0238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7866 YY= -32.1446 ZZ= -36.3089 XY= 0.2372 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3732 YY= 2.2688 ZZ= -1.8955 XY= 0.2372 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8148 YYY= -22.2410 ZZZ= 0.0000 XYY= 4.9269 XXY= -8.7467 XXZ= 0.0000 XZZ= -0.5717 YZZ= -3.5797 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3923 YYYY= -365.1381 ZZZZ= -209.1272 XXXY= -6.5168 XXXZ= 0.0000 YYYX= -10.8134 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.5409 XXZZ= -54.7533 YYZZ= -93.2004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8656 N-N= 3.528468632319D+02 E-N=-7.185352267551D+03 KE= 2.711022849707D+03 Symmetry A' KE= 2.290222874505D+03 Symmetry A" KE= 4.207999752026D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070652838 0.000000000 0.065838488 2 6 -0.036716458 0.000000000 -0.052014707 3 35 0.058929659 0.000000000 0.005482158 4 1 0.010218251 -0.016665710 -0.004067564 5 1 0.010218251 0.016665710 -0.004067564 6 6 0.012981118 0.009304495 -0.008780892 7 1 -0.009132552 -0.006999289 -0.005618945 8 1 -0.001211028 0.000455598 0.011262987 9 1 0.011364030 -0.005134936 -0.002448555 10 6 0.012981118 -0.009304495 -0.008780892 11 1 -0.001211028 -0.000455598 0.011262987 12 1 -0.009132552 0.006999289 -0.005618945 13 1 0.011364030 0.005134936 -0.002448555 ------------------------------------------------------------------- Cartesian Forces: Max 0.070652838 RMS 0.022218436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065752000 RMS 0.012587066 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00528 0.00528 0.01950 0.02912 0.04462 Eigenvalues --- 0.05716 0.05716 0.05767 0.05767 0.10115 Eigenvalues --- 0.15404 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18226 Eigenvalues --- 0.18380 0.20082 0.20122 0.30562 0.30562 Eigenvalues --- 0.32243 0.32243 0.32265 0.32265 0.32270 Eigenvalues --- 0.32270 0.32274 0.32274 RFO step: Lambda=-4.45427551D-02 EMin= 5.28114431D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.03591870 RMS(Int)= 0.00547839 Iteration 2 RMS(Cart)= 0.00842544 RMS(Int)= 0.00107729 Iteration 3 RMS(Cart)= 0.00001165 RMS(Int)= 0.00107718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107718 ClnCor: largest displacement from symmetrization is 8.07D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35392 -0.06575 0.00000 -0.23927 -0.24018 3.11375 R2 3.58984 0.04607 0.00000 0.12847 0.12598 3.71582 R3 2.86857 -0.00478 0.00000 -0.00930 -0.00930 2.85926 R4 2.86857 -0.00478 0.00000 -0.00930 -0.00930 2.85926 R5 3.59471 0.01385 0.00000 0.05716 0.06046 3.65517 R6 2.10352 -0.01892 0.00000 -0.03510 -0.03510 2.06842 R7 2.10352 -0.01892 0.00000 -0.03510 -0.03510 2.06842 R8 2.10362 -0.01227 0.00000 -0.02276 -0.02276 2.08086 R9 2.10346 -0.01131 0.00000 -0.02098 -0.02098 2.08248 R10 2.10401 -0.01217 0.00000 -0.02259 -0.02259 2.08142 R11 2.10346 -0.01131 0.00000 -0.02098 -0.02098 2.08248 R12 2.10362 -0.01227 0.00000 -0.02276 -0.02276 2.08086 R13 2.10401 -0.01217 0.00000 -0.02259 -0.02259 2.08142 A1 1.93741 0.00059 0.00000 0.01803 0.01878 1.95618 A2 1.93741 0.00059 0.00000 0.01803 0.01878 1.95618 A3 2.05471 -0.00213 0.00000 -0.01453 -0.01509 2.03962 A4 2.05471 -0.00213 0.00000 -0.01453 -0.01509 2.03962 A5 2.11268 0.00109 0.00000 -0.00065 -0.00279 2.10989 A6 1.98888 0.00603 0.00000 0.02758 0.02663 2.01551 A7 1.98888 0.00603 0.00000 0.02758 0.02663 2.01551 A8 2.00626 -0.00686 0.00000 -0.03192 -0.03463 1.97163 A9 2.00626 -0.00686 0.00000 -0.03192 -0.03463 1.97163 A10 2.13255 -0.00591 0.00000 -0.01438 -0.01641 2.11614 A11 1.92661 0.00629 0.00000 0.02315 0.02314 1.94975 A12 1.92514 0.00110 0.00000 0.00376 0.00363 1.92877 A13 1.92861 -0.00649 0.00000 -0.02389 -0.02385 1.90476 A14 1.88697 -0.00209 0.00000 -0.00247 -0.00263 1.88434 A15 1.89999 0.00002 0.00000 -0.00012 0.00003 1.90002 A16 1.89562 0.00117 0.00000 -0.00034 -0.00042 1.89521 A17 1.92514 0.00110 0.00000 0.00376 0.00363 1.92877 A18 1.92661 0.00629 0.00000 0.02315 0.02314 1.94975 A19 1.92861 -0.00649 0.00000 -0.02389 -0.02385 1.90476 A20 1.88697 -0.00209 0.00000 -0.00247 -0.00263 1.88434 A21 1.89562 0.00117 0.00000 -0.00034 -0.00042 1.89521 A22 1.89999 0.00002 0.00000 -0.00012 0.00003 1.90002 D1 -0.07829 -0.00210 0.00000 -0.01023 -0.00939 -0.08768 D2 2.48100 0.00488 0.00000 0.04504 0.04452 2.52551 D3 -2.48100 -0.00488 0.00000 -0.04504 -0.04452 -2.52551 D4 0.07829 0.00210 0.00000 0.01023 0.00939 0.08768 D5 0.95655 0.00009 0.00000 -0.01518 -0.01649 0.94005 D6 3.04078 0.00219 0.00000 -0.00117 -0.00238 3.03840 D7 -1.14613 0.00018 0.00000 -0.01457 -0.01574 -1.16187 D8 -0.24412 -0.00693 0.00000 -0.05709 -0.05588 -0.30001 D9 1.84011 -0.00483 0.00000 -0.04309 -0.04177 1.79834 D10 -2.34680 -0.00684 0.00000 -0.05649 -0.05513 -2.40193 D11 -3.00900 0.00292 0.00000 0.03400 0.03385 -2.97515 D12 -0.92477 0.00502 0.00000 0.04800 0.04797 -0.87680 D13 1.17151 0.00301 0.00000 0.03461 0.03460 1.20611 D14 -3.04078 -0.00219 0.00000 0.00117 0.00238 -3.03840 D15 -0.95655 -0.00009 0.00000 0.01518 0.01649 -0.94005 D16 1.14613 -0.00018 0.00000 0.01457 0.01574 1.16187 D17 -1.84011 0.00483 0.00000 0.04309 0.04177 -1.79834 D18 0.24412 0.00693 0.00000 0.05709 0.05588 0.30001 D19 2.34680 0.00684 0.00000 0.05649 0.05513 2.40193 D20 0.92477 -0.00502 0.00000 -0.04800 -0.04797 0.87680 D21 3.00900 -0.00292 0.00000 -0.03400 -0.03385 2.97515 D22 -1.17151 -0.00301 0.00000 -0.03461 -0.03460 -1.20611 Item Value Threshold Converged? Maximum Force 0.065752 0.000450 NO RMS Force 0.012587 0.000300 NO Maximum Displacement 0.152875 0.001800 NO RMS Displacement 0.042253 0.001200 NO Predicted change in Energy=-2.261656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028759 0.000000 0.046197 2 6 0 -0.028707 0.000000 1.693921 3 35 0 1.738657 0.000000 0.907994 4 1 0 -0.286719 0.953813 2.164811 5 1 0 -0.286719 -0.953813 2.164811 6 6 0 -0.512023 1.316169 -0.522573 7 1 0 0.055274 2.168183 -0.116658 8 1 0 -0.402555 1.326398 -1.619076 9 1 0 -1.577222 1.447158 -0.274846 10 6 0 -0.512023 -1.316169 -0.522573 11 1 0 -0.402555 -1.326398 -1.619076 12 1 0 0.055274 -2.168183 -0.116658 13 1 0 -1.577222 -1.447158 -0.274846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647724 0.000000 3 Br 1.966330 1.934233 0.000000 4 H 2.337697 1.094562 2.567390 0.000000 5 H 2.337697 1.094562 2.567390 1.907626 0.000000 6 C 1.513057 2.622735 2.973950 2.721047 3.524998 7 H 2.175914 2.825998 2.929967 2.607058 3.881871 8 H 2.161525 3.588182 3.567941 3.803951 4.419342 9 H 2.143611 2.892785 3.806366 2.803696 3.658140 10 C 1.513057 2.622735 2.973950 3.524998 2.721047 11 H 2.161525 3.588182 3.567941 4.419342 3.803951 12 H 2.175914 2.825998 2.929967 3.881871 2.607058 13 H 2.143611 2.892785 3.806366 3.658140 2.803696 6 7 8 9 10 6 C 0.000000 7 H 1.101146 0.000000 8 H 1.102002 1.781985 0.000000 9 H 1.101442 1.791632 1.789241 0.000000 10 C 2.632337 3.553491 2.863121 2.971866 0.000000 11 H 2.863121 3.831314 2.652797 3.298395 1.102002 12 H 3.553491 4.336367 3.831314 3.969982 1.101146 13 H 2.971866 3.969982 3.298395 2.894316 1.101442 11 12 13 11 H 0.000000 12 H 1.781985 0.000000 13 H 1.789241 1.791632 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650929 0.648537 0.000000 2 6 0 -1.001922 -0.961369 0.000000 3 35 0 0.892306 -0.570019 0.000000 4 1 0 -1.354333 -1.366480 0.953813 5 1 0 -1.354333 -1.366480 -0.953813 6 6 0 -1.001922 1.307207 1.316169 7 1 0 -0.534129 0.789749 2.168183 8 1 0 -0.661359 2.355215 1.326398 9 1 0 -2.095444 1.292106 1.447158 10 6 0 -1.001922 1.307207 -1.316169 11 1 0 -0.661359 2.355215 -1.326398 12 1 0 -0.534129 0.789749 -2.168183 13 1 0 -2.095444 1.292106 -1.447158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0763028 2.3256114 2.1140455 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 350.7974919135 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.04D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925210 0.000000 0.000000 -0.379455 Ang= -44.60 deg. 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') 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62101177 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058008225 0.000000000 0.066727991 2 6 -0.021019439 0.000000000 -0.053672639 3 35 0.043450477 0.000000000 0.001693999 4 1 0.005304738 -0.006630899 0.001513866 5 1 0.005304738 0.006630899 0.001513866 6 6 0.014689037 0.003436651 -0.011990954 7 1 -0.004594960 -0.002923801 -0.001301222 8 1 -0.001092629 0.000874395 0.004882047 9 1 0.003482407 -0.003314298 -0.000478412 10 6 0.014689037 -0.003436651 -0.011990954 11 1 -0.001092629 -0.000874395 0.004882047 12 1 -0.004594960 0.002923801 -0.001301222 13 1 0.003482407 0.003314298 -0.000478412 ------------------------------------------------------------------- Cartesian Forces: Max 0.066727991 RMS 0.019003012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053944885 RMS 0.009273956 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-02 DEPred=-2.26D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0417D+00 Trust test= 1.20D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00528 0.01604 0.03041 0.04466 Eigenvalues --- 0.05454 0.05617 0.05841 0.05865 0.06729 Eigenvalues --- 0.10940 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16240 0.17908 Eigenvalues --- 0.18505 0.19862 0.20533 0.30562 0.30576 Eigenvalues --- 0.32240 0.32243 0.32258 0.32265 0.32269 Eigenvalues --- 0.32270 0.32274 0.38052 RFO step: Lambda=-6.27572831D-03 EMin= 5.27307387D-03 Quartic linear search produced a step of 1.62307. Iteration 1 RMS(Cart)= 0.04438664 RMS(Int)= 0.04550115 Iteration 2 RMS(Cart)= 0.04443902 RMS(Int)= 0.01778596 Iteration 3 RMS(Cart)= 0.02601266 RMS(Int)= 0.00639552 Iteration 4 RMS(Cart)= 0.00016120 RMS(Int)= 0.00639276 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00639276 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00639276 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11375 -0.05394 -0.38982 -0.15247 -0.54590 2.56785 R2 3.71582 0.03221 0.20448 0.04089 0.22651 3.94233 R3 2.85926 -0.00232 -0.01510 0.00486 -0.01024 2.84902 R4 2.85926 -0.00232 -0.01510 0.00486 -0.01024 2.84902 R5 3.65517 0.01052 0.09813 0.00476 0.12501 3.78018 R6 2.06842 -0.00638 -0.05697 0.03971 -0.01726 2.05117 R7 2.06842 -0.00638 -0.05697 0.03971 -0.01726 2.05117 R8 2.08086 -0.00511 -0.03694 0.01812 -0.01882 2.06204 R9 2.08248 -0.00496 -0.03405 0.01477 -0.01928 2.06320 R10 2.08142 -0.00387 -0.03666 0.02736 -0.00930 2.07212 R11 2.08248 -0.00496 -0.03405 0.01477 -0.01928 2.06320 R12 2.08086 -0.00511 -0.03694 0.01812 -0.01882 2.06204 R13 2.08142 -0.00387 -0.03666 0.02736 -0.00930 2.07212 A1 1.95618 0.00220 0.03048 0.03117 0.06567 2.02185 A2 1.95618 0.00220 0.03048 0.03117 0.06567 2.02185 A3 2.03962 -0.00133 -0.02448 -0.00968 -0.04041 1.99921 A4 2.03962 -0.00133 -0.02448 -0.00968 -0.04041 1.99921 A5 2.10989 -0.00148 -0.00453 -0.02000 -0.04191 2.06798 A6 2.01551 0.00547 0.04322 0.01412 0.05392 2.06943 A7 2.01551 0.00547 0.04322 0.01412 0.05392 2.06943 A8 1.97163 -0.00604 -0.05620 0.01227 -0.05538 1.91625 A9 1.97163 -0.00604 -0.05620 0.01227 -0.05538 1.91625 A10 2.11614 -0.00710 -0.02664 -0.04646 -0.07875 2.03739 A11 1.94975 0.00274 0.03755 -0.02758 0.00946 1.95921 A12 1.92877 0.00204 0.00589 0.02676 0.03231 1.96108 A13 1.90476 -0.00502 -0.03871 -0.01195 -0.05050 1.85425 A14 1.88434 -0.00089 -0.00427 0.01073 0.00558 1.88992 A15 1.90002 0.00058 0.00005 -0.00366 -0.00363 1.89638 A16 1.89521 0.00056 -0.00067 0.00640 0.00606 1.90126 A17 1.92877 0.00204 0.00589 0.02676 0.03231 1.96108 A18 1.94975 0.00274 0.03755 -0.02758 0.00946 1.95921 A19 1.90476 -0.00502 -0.03871 -0.01195 -0.05050 1.85425 A20 1.88434 -0.00089 -0.00427 0.01073 0.00558 1.88992 A21 1.89521 0.00056 -0.00067 0.00640 0.00606 1.90126 A22 1.90002 0.00058 0.00005 -0.00366 -0.00363 1.89638 D1 -0.08768 -0.00096 -0.01525 0.04247 0.03376 -0.05393 D2 2.52551 0.00355 0.07225 -0.00447 0.06667 2.59218 D3 -2.52551 -0.00355 -0.07225 0.00447 -0.06667 -2.59218 D4 0.08768 0.00096 0.01525 -0.04247 -0.03376 0.05393 D5 0.94005 -0.00137 -0.02677 -0.01165 -0.04480 0.89525 D6 3.03840 0.00071 -0.00386 0.00175 -0.00797 3.03043 D7 -1.16187 -0.00050 -0.02555 0.01843 -0.01339 -1.17526 D8 -0.30001 -0.00664 -0.09070 -0.03786 -0.12062 -0.42063 D9 1.79834 -0.00456 -0.06779 -0.02446 -0.08379 1.71455 D10 -2.40193 -0.00577 -0.08948 -0.00778 -0.08921 -2.49114 D11 -2.97515 0.00334 0.05494 0.05612 0.10887 -2.86628 D12 -0.87680 0.00542 0.07785 0.06951 0.14570 -0.73110 D13 1.20611 0.00421 0.05616 0.08619 0.14028 1.34639 D14 -3.03840 -0.00071 0.00386 -0.00175 0.00797 -3.03043 D15 -0.94005 0.00137 0.02677 0.01165 0.04480 -0.89525 D16 1.16187 0.00050 0.02555 -0.01843 0.01339 1.17526 D17 -1.79834 0.00456 0.06779 0.02446 0.08379 -1.71455 D18 0.30001 0.00664 0.09070 0.03786 0.12062 0.42063 D19 2.40193 0.00577 0.08948 0.00778 0.08921 2.49114 D20 0.87680 -0.00542 -0.07785 -0.06951 -0.14570 0.73110 D21 2.97515 -0.00334 -0.05494 -0.05612 -0.10887 2.86628 D22 -1.20611 -0.00421 -0.05616 -0.08619 -0.14028 -1.34639 Item Value Threshold Converged? Maximum Force 0.053945 0.000450 NO RMS Force 0.009274 0.000300 NO Maximum Displacement 0.323147 0.001800 NO RMS Displacement 0.083115 0.001200 NO Predicted change in Energy=-3.775198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095369 0.000000 0.164242 2 6 0 -0.073882 0.000000 1.522919 3 35 0 1.840350 0.000000 0.942184 4 1 0 -0.299400 0.924162 2.045630 5 1 0 -0.299400 -0.924162 2.045630 6 6 0 -0.508852 1.295584 -0.486504 7 1 0 0.057429 2.147722 -0.107197 8 1 0 -0.400166 1.268144 -1.572531 9 1 0 -1.567210 1.439318 -0.238356 10 6 0 -0.508852 -1.295584 -0.486504 11 1 0 -0.400166 -1.268144 -1.572531 12 1 0 0.057429 -2.147722 -0.107197 13 1 0 -1.567210 -1.439318 -0.238356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358848 0.000000 3 Br 2.086193 2.000384 0.000000 4 H 2.106022 1.085431 2.578797 0.000000 5 H 2.106022 1.085431 2.578797 1.848323 0.000000 6 C 1.507639 2.430127 3.039479 2.567787 3.373847 7 H 2.170193 2.699488 2.982066 2.501818 3.768085 8 H 2.171974 3.361021 3.598874 3.635873 4.231720 9 H 2.097626 2.720984 3.882882 2.662578 3.522779 10 C 1.507639 2.430127 3.039479 3.373847 2.567787 11 H 2.171974 3.361021 3.598874 4.231720 3.635873 12 H 2.170193 2.699488 2.982066 3.768085 2.501818 13 H 2.097626 2.720984 3.882882 3.522779 2.662578 6 7 8 9 10 6 C 0.000000 7 H 1.091186 0.000000 8 H 1.091797 1.769253 0.000000 9 H 1.096521 1.777214 1.780819 0.000000 10 C 2.591168 3.510115 2.786390 2.943024 0.000000 11 H 2.786390 3.744962 2.536288 3.236104 1.091797 12 H 3.510115 4.295445 3.744962 3.939990 1.091186 13 H 2.943024 3.939990 3.236104 2.878637 1.096521 11 12 13 11 H 0.000000 12 H 1.769253 0.000000 13 H 1.780819 1.777214 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780762 0.573878 0.000000 2 6 0 -1.047209 -0.758591 0.000000 3 35 0 0.946555 -0.595986 0.000000 4 1 0 -1.378210 -1.221758 0.924162 5 1 0 -1.378210 -1.221758 -0.924162 6 6 0 -1.047209 1.297371 1.295584 7 1 0 -0.573995 0.806846 2.147722 8 1 0 -0.711218 2.335821 1.268144 9 1 0 -2.134110 1.278752 1.439318 10 6 0 -1.047209 1.297371 -1.295584 11 1 0 -0.711218 2.335821 -1.268144 12 1 0 -0.573995 0.806846 -2.147722 13 1 0 -2.134110 1.278752 -1.439318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4611599 2.2293181 2.0086714 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 348.6409848035 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001702 Ang= -0.20 deg. 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') 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.63604948 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039553500 0.000000000 -0.083078469 2 6 0.001545117 0.000000000 0.088437924 3 35 0.017830579 0.000000000 0.001743573 4 1 0.002513222 0.000493492 0.005558942 5 1 0.002513222 -0.000493492 0.005558942 6 6 0.011277228 -0.000046396 -0.010209839 7 1 -0.001294911 0.001787464 0.002256327 8 1 -0.000805415 -0.000479430 -0.000166690 9 1 -0.001601223 -0.000044578 -0.000990253 10 6 0.011277228 0.000046396 -0.010209839 11 1 -0.000805415 0.000479430 -0.000166690 12 1 -0.001294911 -0.001787464 0.002256327 13 1 -0.001601223 0.000044578 -0.000990253 ------------------------------------------------------------------- Cartesian Forces: Max 0.088437924 RMS 0.020987009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096146558 RMS 0.013406163 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.50D-02 DEPred=-3.78D-02 R= 3.98D-01 Trust test= 3.98D-01 RLast= 7.66D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00528 0.02014 0.03157 0.04484 Eigenvalues --- 0.05375 0.05416 0.06070 0.06088 0.09171 Eigenvalues --- 0.13036 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.16882 0.17533 Eigenvalues --- 0.20465 0.21196 0.30241 0.30562 0.31384 Eigenvalues --- 0.32234 0.32243 0.32259 0.32265 0.32270 Eigenvalues --- 0.32274 0.32324 0.38625 RFO step: Lambda=-2.53076814D-02 EMin= 5.27178978D-03 Quartic linear search produced a step of -0.29551. Iteration 1 RMS(Cart)= 0.09286360 RMS(Int)= 0.00540818 Iteration 2 RMS(Cart)= 0.00695008 RMS(Int)= 0.00194405 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00194397 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194397 ClnCor: largest displacement from symmetrization is 2.82D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56785 0.09615 0.16132 0.07456 0.23505 2.80290 R2 3.94233 0.00961 -0.06694 0.14560 0.07914 4.02147 R3 2.84902 0.00290 0.00303 -0.00010 0.00292 2.85195 R4 2.84902 0.00290 0.00303 -0.00010 0.00292 2.85195 R5 3.78018 0.01030 -0.03694 0.08966 0.05282 3.83300 R6 2.05117 0.00258 0.00510 -0.00951 -0.00441 2.04676 R7 2.05117 0.00258 0.00510 -0.00951 -0.00441 2.04676 R8 2.06204 0.00151 0.00556 -0.00886 -0.00330 2.05875 R9 2.06320 0.00010 0.00570 -0.01111 -0.00541 2.05779 R10 2.07212 0.00131 0.00275 -0.00619 -0.00344 2.06868 R11 2.06320 0.00010 0.00570 -0.01111 -0.00541 2.05779 R12 2.06204 0.00151 0.00556 -0.00886 -0.00330 2.05875 R13 2.07212 0.00131 0.00275 -0.00619 -0.00344 2.06868 A1 2.02185 0.00702 -0.01941 0.08746 0.06286 2.08471 A2 2.02185 0.00702 -0.01941 0.08746 0.06286 2.08471 A3 1.99921 0.00315 0.01194 -0.06361 -0.05217 1.94705 A4 1.99921 0.00315 0.01194 -0.06361 -0.05217 1.94705 A5 2.06798 -0.00932 0.01239 -0.03244 -0.02832 2.03966 A6 2.06943 0.00512 -0.01593 0.05308 0.03526 2.10468 A7 2.06943 0.00512 -0.01593 0.05308 0.03526 2.10468 A8 1.91625 0.00309 0.01637 -0.04972 -0.02989 1.88636 A9 1.91625 0.00309 0.01637 -0.04972 -0.02989 1.88636 A10 2.03739 -0.00526 0.02327 -0.04798 -0.02610 2.01129 A11 1.95921 0.00083 -0.00280 0.01611 0.01336 1.97257 A12 1.96108 -0.00028 -0.00955 0.01462 0.00498 1.96606 A13 1.85425 0.00017 0.01492 -0.03048 -0.01556 1.83869 A14 1.88992 0.00080 -0.00165 0.01215 0.01047 1.90039 A15 1.89638 -0.00084 0.00107 -0.00895 -0.00773 1.88866 A16 1.90126 -0.00079 -0.00179 -0.00559 -0.00754 1.89373 A17 1.96108 -0.00028 -0.00955 0.01462 0.00498 1.96606 A18 1.95921 0.00083 -0.00280 0.01611 0.01336 1.97257 A19 1.85425 0.00017 0.01492 -0.03048 -0.01556 1.83869 A20 1.88992 0.00080 -0.00165 0.01215 0.01047 1.90039 A21 1.90126 -0.00079 -0.00179 -0.00559 -0.00754 1.89373 A22 1.89638 -0.00084 0.00107 -0.00895 -0.00773 1.88866 D1 -0.05393 -0.00261 -0.00998 0.04929 0.04080 -0.01313 D2 2.59218 0.00665 -0.01970 0.16097 0.14613 2.73831 D3 -2.59218 -0.00665 0.01970 -0.16097 -0.14613 -2.73831 D4 0.05393 0.00261 0.00998 -0.04929 -0.04080 0.01313 D5 0.89525 -0.00723 0.01324 -0.12925 -0.11574 0.77951 D6 3.03043 -0.00576 0.00236 -0.09039 -0.08776 2.94267 D7 -1.17526 -0.00677 0.00396 -0.10827 -0.10392 -1.27918 D8 -0.42063 0.00029 0.03565 -0.11430 -0.07816 -0.49879 D9 1.71455 0.00176 0.02476 -0.07545 -0.05018 1.66436 D10 -2.49114 0.00074 0.02636 -0.09332 -0.06634 -2.55748 D11 -2.86628 0.00300 -0.03217 0.13137 0.09831 -2.76798 D12 -0.73110 0.00447 -0.04306 0.17023 0.12629 -0.60482 D13 1.34639 0.00345 -0.04145 0.15235 0.11013 1.45652 D14 -3.03043 0.00576 -0.00236 0.09039 0.08776 -2.94267 D15 -0.89525 0.00723 -0.01324 0.12925 0.11574 -0.77951 D16 1.17526 0.00677 -0.00396 0.10827 0.10392 1.27918 D17 -1.71455 -0.00176 -0.02476 0.07545 0.05018 -1.66436 D18 0.42063 -0.00029 -0.03565 0.11430 0.07816 0.49879 D19 2.49114 -0.00074 -0.02636 0.09332 0.06634 2.55748 D20 0.73110 -0.00447 0.04306 -0.17023 -0.12629 0.60482 D21 2.86628 -0.00300 0.03217 -0.13137 -0.09831 2.76798 D22 -1.34639 -0.00345 0.04145 -0.15235 -0.11013 -1.45652 Item Value Threshold Converged? Maximum Force 0.096147 0.000450 NO RMS Force 0.013406 0.000300 NO Maximum Displacement 0.339726 0.001800 NO RMS Displacement 0.097767 0.001200 NO Predicted change in Energy=-1.952148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192555 0.000000 0.183185 2 6 0 -0.081767 0.000000 1.662274 3 35 0 1.804847 0.000000 0.917399 4 1 0 -0.220825 0.914685 2.225406 5 1 0 -0.220825 -0.914685 2.225406 6 6 0 -0.518867 1.285857 -0.536354 7 1 0 0.050812 2.137548 -0.166257 8 1 0 -0.380016 1.210326 -1.613755 9 1 0 -1.579015 1.469730 -0.334754 10 6 0 -0.518867 -1.285857 -0.536354 11 1 0 -0.380016 -1.210326 -1.613755 12 1 0 0.050812 -2.137548 -0.166257 13 1 0 -1.579015 -1.469730 -0.334754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483233 0.000000 3 Br 2.128071 2.028337 0.000000 4 H 2.237882 1.083099 2.578930 0.000000 5 H 2.237882 1.083099 2.578930 1.829371 0.000000 6 C 1.509187 2.584270 3.027619 2.802483 3.543802 7 H 2.179553 2.816064 2.969859 2.699858 3.887154 8 H 2.174631 3.505169 3.556017 3.853816 4.390919 9 H 2.085818 2.896546 3.895962 2.950792 3.752937 10 C 1.509187 2.584270 3.027619 3.543802 2.802483 11 H 2.174631 3.505169 3.556017 4.390919 3.853816 12 H 2.179553 2.816064 2.969859 3.887154 2.699858 13 H 2.085818 2.896546 3.895962 3.752937 2.950792 6 7 8 9 10 6 C 0.000000 7 H 1.089442 0.000000 8 H 1.088934 1.772175 0.000000 9 H 1.094699 1.769382 1.772211 0.000000 10 C 2.571715 3.490160 2.722316 2.959361 0.000000 11 H 2.722316 3.672754 2.420651 3.202521 1.088934 12 H 3.490160 4.275097 3.672754 3.961967 1.089442 13 H 2.959361 3.961967 3.202521 2.939459 1.094699 11 12 13 11 H 0.000000 12 H 1.772175 0.000000 13 H 1.772211 1.769382 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864151 0.547569 0.000000 2 6 0 -1.043897 -0.924732 0.000000 3 35 0 0.951747 -0.562025 0.000000 4 1 0 -1.290091 -1.449940 0.914685 5 1 0 -1.290091 -1.449940 -0.914685 6 6 0 -1.043897 1.316924 1.285857 7 1 0 -0.557318 0.842849 2.137548 8 1 0 -0.697629 2.346570 1.210326 9 1 0 -2.123006 1.325912 1.469730 10 6 0 -1.043897 1.316924 -1.285857 11 1 0 -0.697629 2.346570 -1.210326 12 1 0 -0.557318 0.842849 -2.137548 13 1 0 -2.123006 1.325912 -1.469730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1660744 2.1858967 2.0284644 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.3824712179 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.04D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 -0.011302 Ang= -1.30 deg. 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") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.64945555 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015183195 0.000000000 -0.002532377 2 6 0.007415733 0.000000000 -0.011933755 3 35 0.010569709 0.000000000 0.004062217 4 1 -0.001558892 0.004112237 -0.001036472 5 1 -0.001558892 -0.004112237 -0.001036472 6 6 0.003832708 -0.002032440 0.006171146 7 1 -0.000655740 0.002236135 0.002444480 8 1 0.000907503 -0.002385211 -0.001098621 9 1 -0.003926702 0.001955946 -0.001278576 10 6 0.003832708 0.002032440 0.006171146 11 1 0.000907503 0.002385211 -0.001098621 12 1 -0.000655740 -0.002236135 0.002444480 13 1 -0.003926702 -0.001955946 -0.001278576 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183195 RMS 0.004521224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013593204 RMS 0.003139438 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.34D-02 DEPred=-1.95D-02 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 8.4853D-01 1.6330D+00 Trust test= 6.87D-01 RLast= 5.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00528 0.01899 0.02959 0.04250 Eigenvalues --- 0.05224 0.05285 0.06154 0.06172 0.10319 Eigenvalues --- 0.12814 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16616 0.16707 Eigenvalues --- 0.22063 0.22314 0.30319 0.30562 0.32219 Eigenvalues --- 0.32231 0.32243 0.32265 0.32267 0.32270 Eigenvalues --- 0.32274 0.38250 0.43197 RFO step: Lambda=-3.04640666D-03 EMin= 5.24521142D-03 Quartic linear search produced a step of -0.10747. Iteration 1 RMS(Cart)= 0.04824801 RMS(Int)= 0.00141176 Iteration 2 RMS(Cart)= 0.00147639 RMS(Int)= 0.00030864 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00030863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030863 ClnCor: largest displacement from symmetrization is 2.58D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80290 -0.01359 -0.02526 0.00465 -0.02050 2.78241 R2 4.02147 0.01028 -0.00850 0.08423 0.07614 4.09761 R3 2.85195 -0.00320 -0.00031 -0.00813 -0.00844 2.84350 R4 2.85195 -0.00320 -0.00031 -0.00813 -0.00844 2.84350 R5 3.83300 0.00105 -0.00568 -0.00453 -0.01073 3.82227 R6 2.04676 0.00314 0.00047 0.00875 0.00922 2.05598 R7 2.04676 0.00314 0.00047 0.00875 0.00922 2.05598 R8 2.05875 0.00224 0.00035 0.00596 0.00632 2.06507 R9 2.05779 0.00137 0.00058 0.00291 0.00349 2.06128 R10 2.06868 0.00389 0.00037 0.01063 0.01100 2.07968 R11 2.05779 0.00137 0.00058 0.00291 0.00349 2.06128 R12 2.05875 0.00224 0.00035 0.00596 0.00632 2.06507 R13 2.06868 0.00389 0.00037 0.01063 0.01100 2.07968 A1 2.08471 -0.00225 -0.00676 -0.00031 -0.00669 2.07802 A2 2.08471 -0.00225 -0.00676 -0.00031 -0.00669 2.07802 A3 1.94705 -0.00115 0.00561 -0.01006 -0.00424 1.94281 A4 1.94705 -0.00115 0.00561 -0.01006 -0.00424 1.94281 A5 2.03966 0.00486 0.00304 0.01729 0.02156 2.06122 A6 2.10468 -0.00268 -0.00379 -0.01405 -0.01837 2.08632 A7 2.10468 -0.00268 -0.00379 -0.01405 -0.01837 2.08632 A8 1.88636 -0.00160 0.00321 0.00521 0.00854 1.89490 A9 1.88636 -0.00160 0.00321 0.00521 0.00854 1.89490 A10 2.01129 0.00384 0.00280 0.00929 0.01152 2.02281 A11 1.97257 0.00047 -0.00144 0.00531 0.00385 1.97643 A12 1.96606 -0.00393 -0.00054 -0.02163 -0.02210 1.94396 A13 1.83869 0.00345 0.00167 0.01674 0.01843 1.85712 A14 1.90039 0.00204 -0.00113 0.01285 0.01175 1.91215 A15 1.88866 -0.00167 0.00083 -0.00812 -0.00738 1.88128 A16 1.89373 -0.00036 0.00081 -0.00548 -0.00456 1.88917 A17 1.96606 -0.00393 -0.00054 -0.02163 -0.02210 1.94396 A18 1.97257 0.00047 -0.00144 0.00531 0.00385 1.97643 A19 1.83869 0.00345 0.00167 0.01674 0.01843 1.85712 A20 1.90039 0.00204 -0.00113 0.01285 0.01175 1.91215 A21 1.89373 -0.00036 0.00081 -0.00548 -0.00456 1.88917 A22 1.88866 -0.00167 0.00083 -0.00812 -0.00738 1.88128 D1 -0.01313 0.00293 -0.00438 0.05144 0.04632 0.03319 D2 2.73831 -0.00079 -0.01570 -0.00281 -0.01893 2.71938 D3 -2.73831 0.00079 0.01570 0.00281 0.01893 -2.71938 D4 0.01313 -0.00293 0.00438 -0.05144 -0.04632 -0.03319 D5 0.77951 -0.00153 0.01244 -0.11131 -0.09881 0.68070 D6 2.94267 -0.00153 0.00943 -0.10701 -0.09753 2.84514 D7 -1.27918 -0.00192 0.01117 -0.11480 -0.10366 -1.38284 D8 -0.49879 0.00069 0.00840 -0.07634 -0.06816 -0.56695 D9 1.66436 0.00069 0.00539 -0.07205 -0.06688 1.59748 D10 -2.55748 0.00030 0.00713 -0.07984 -0.07301 -2.63049 D11 -2.76798 -0.00106 -0.01056 -0.06789 -0.07820 -2.84618 D12 -0.60482 -0.00106 -0.01357 -0.06360 -0.07692 -0.68174 D13 1.45652 -0.00145 -0.01184 -0.07139 -0.08305 1.37347 D14 -2.94267 0.00153 -0.00943 0.10701 0.09753 -2.84514 D15 -0.77951 0.00153 -0.01244 0.11131 0.09881 -0.68070 D16 1.27918 0.00192 -0.01117 0.11480 0.10366 1.38284 D17 -1.66436 -0.00069 -0.00539 0.07205 0.06688 -1.59748 D18 0.49879 -0.00069 -0.00840 0.07634 0.06816 0.56695 D19 2.55748 -0.00030 -0.00713 0.07984 0.07301 2.63049 D20 0.60482 0.00106 0.01357 0.06360 0.07692 0.68174 D21 2.76798 0.00106 0.01056 0.06789 0.07820 2.84618 D22 -1.45652 0.00145 0.01184 0.07139 0.08305 -1.37347 Item Value Threshold Converged? Maximum Force 0.013593 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.118068 0.001800 NO RMS Displacement 0.048206 0.001200 NO Predicted change in Energy=-2.044163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200658 0.000000 0.176818 2 6 0 -0.041022 0.000000 1.640525 3 35 0 1.842437 0.000000 0.903145 4 1 0 -0.195292 0.922149 2.196891 5 1 0 -0.195292 -0.922149 2.196891 6 6 0 -0.532627 1.290466 -0.522232 7 1 0 -0.010288 2.154317 -0.103778 8 1 0 -0.332341 1.225892 -1.592524 9 1 0 -1.612481 1.450577 -0.382886 10 6 0 -0.532627 -1.290466 -0.522232 11 1 0 -0.332341 -1.225892 -1.592524 12 1 0 -0.010288 -2.154317 -0.103778 13 1 0 -1.612481 -1.450577 -0.382886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472386 0.000000 3 Br 2.168361 2.022658 0.000000 4 H 2.220604 1.087980 2.583888 0.000000 5 H 2.220604 1.087980 2.583888 1.844297 0.000000 6 C 1.504718 2.566027 3.055803 2.764613 3.521802 7 H 2.180838 2.772114 3.014559 2.616399 3.846030 8 H 2.156553 3.469910 3.529991 3.804038 4.358041 9 H 2.100164 2.944121 3.961630 2.990470 3.780675 10 C 1.504718 2.566027 3.055803 3.521802 2.764613 11 H 2.156553 3.469910 3.529991 4.358041 3.804038 12 H 2.180838 2.772114 3.014559 3.846030 2.616399 13 H 2.100164 2.944121 3.961630 3.780675 2.990470 6 7 8 9 10 6 C 0.000000 7 H 1.092786 0.000000 8 H 1.090783 1.783831 0.000000 9 H 1.100517 1.772053 1.775518 0.000000 10 C 2.580931 3.509197 2.741841 2.949376 0.000000 11 H 2.741841 3.707545 2.451783 3.203977 1.090783 12 H 3.509197 4.308633 3.707545 3.954767 1.092786 13 H 2.949376 3.954767 3.203977 2.901155 1.100517 11 12 13 11 H 0.000000 12 H 1.783831 0.000000 13 H 1.775518 1.772053 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875970 0.576193 0.000000 2 6 0 -1.044737 -0.886490 0.000000 3 35 0 0.955314 -0.584922 0.000000 4 1 0 -1.318488 -1.394823 0.922149 5 1 0 -1.318488 -1.394823 -0.922149 6 6 0 -1.044737 1.331436 1.290466 7 1 0 -0.628141 0.807613 2.154317 8 1 0 -0.612202 2.330711 1.225892 9 1 0 -2.128617 1.434906 1.450577 10 6 0 -1.044737 1.331436 -1.290466 11 1 0 -0.612202 2.330711 -1.225892 12 1 0 -0.628141 0.807613 -2.154317 13 1 0 -2.128617 1.434906 -1.450577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2131759 2.1535655 1.9870125 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 342.8267137108 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008136 Ang= 0.93 deg. 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") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65209324 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015885178 0.000000000 0.000583514 2 6 0.003875384 0.000000000 -0.003798400 3 35 0.006285776 0.000000000 0.002153903 4 1 0.000067012 0.000247335 -0.000985685 5 1 0.000067012 -0.000247335 -0.000985685 6 6 0.004127741 -0.001822552 0.002140522 7 1 -0.000863529 -0.000147513 0.000946607 8 1 0.000071719 0.000228379 -0.000675424 9 1 -0.000540934 -0.000579016 -0.000895527 10 6 0.004127741 0.001822552 0.002140522 11 1 0.000071719 -0.000228379 -0.000675424 12 1 -0.000863529 0.000147513 0.000946607 13 1 -0.000540934 0.000579016 -0.000895527 ------------------------------------------------------------------- Cartesian Forces: Max 0.015885178 RMS 0.003143768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006215398 RMS 0.001433339 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.64D-03 DEPred=-2.04D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.4270D+00 1.1323D+00 Trust test= 1.29D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00528 0.01774 0.02999 0.04352 Eigenvalues --- 0.05291 0.05346 0.06107 0.06130 0.08795 Eigenvalues --- 0.12420 0.15611 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16303 0.16928 0.17947 Eigenvalues --- 0.22202 0.22575 0.30098 0.30562 0.32221 Eigenvalues --- 0.32239 0.32243 0.32265 0.32270 0.32274 Eigenvalues --- 0.32366 0.38875 0.40639 RFO step: Lambda=-2.46371879D-03 EMin= 4.00369755D-03 Quartic linear search produced a step of 1.01450. Iteration 1 RMS(Cart)= 0.08174961 RMS(Int)= 0.00723332 Iteration 2 RMS(Cart)= 0.00676696 RMS(Int)= 0.00086746 Iteration 3 RMS(Cart)= 0.00003740 RMS(Int)= 0.00086673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086673 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78241 -0.00513 -0.02079 -0.01743 -0.03858 2.74383 R2 4.09761 0.00622 0.07724 0.07197 0.14823 4.24584 R3 2.84350 -0.00331 -0.00857 -0.01517 -0.02374 2.81976 R4 2.84350 -0.00331 -0.00857 -0.01517 -0.02374 2.81976 R5 3.82227 0.00034 -0.01089 -0.00270 -0.01224 3.81003 R6 2.05598 -0.00030 0.00936 -0.00820 0.00116 2.05715 R7 2.05598 -0.00030 0.00936 -0.00820 0.00116 2.05715 R8 2.06507 -0.00017 0.00641 -0.00607 0.00034 2.06541 R9 2.06128 0.00066 0.00354 -0.00031 0.00323 2.06451 R10 2.07968 0.00033 0.01115 -0.00507 0.00608 2.08576 R11 2.06128 0.00066 0.00354 -0.00031 0.00323 2.06451 R12 2.06507 -0.00017 0.00641 -0.00607 0.00034 2.06541 R13 2.07968 0.00033 0.01115 -0.00507 0.00608 2.08576 A1 2.07802 -0.00033 -0.00679 0.02199 0.01243 2.09045 A2 2.07802 -0.00033 -0.00679 0.02199 0.01243 2.09045 A3 1.94281 -0.00044 -0.00430 -0.03028 -0.03401 1.90879 A4 1.94281 -0.00044 -0.00430 -0.03028 -0.03401 1.90879 A5 2.06122 0.00121 0.02187 -0.00516 0.01353 2.07475 A6 2.08632 -0.00081 -0.01863 0.00457 -0.01559 2.07072 A7 2.08632 -0.00081 -0.01863 0.00457 -0.01559 2.07072 A8 1.89490 -0.00114 0.00867 -0.01309 -0.00403 1.89087 A9 1.89490 -0.00114 0.00867 -0.01309 -0.00403 1.89087 A10 2.02281 0.00110 0.01169 -0.00905 0.00091 2.02372 A11 1.97643 -0.00043 0.00391 -0.00315 0.00069 1.97712 A12 1.94396 0.00055 -0.02242 0.02273 0.00033 1.94429 A13 1.85712 -0.00023 0.01869 -0.02121 -0.00252 1.85460 A14 1.91215 0.00032 0.01192 0.00444 0.01633 1.92848 A15 1.88128 0.00019 -0.00748 0.00272 -0.00485 1.87644 A16 1.88917 -0.00043 -0.00462 -0.00725 -0.01178 1.87739 A17 1.94396 0.00055 -0.02242 0.02273 0.00033 1.94429 A18 1.97643 -0.00043 0.00391 -0.00315 0.00069 1.97712 A19 1.85712 -0.00023 0.01869 -0.02121 -0.00252 1.85460 A20 1.91215 0.00032 0.01192 0.00444 0.01633 1.92848 A21 1.88917 -0.00043 -0.00462 -0.00725 -0.01178 1.87739 A22 1.88128 0.00019 -0.00748 0.00272 -0.00485 1.87644 D1 0.03319 0.00143 0.04699 0.05524 0.10179 0.13499 D2 2.71938 0.00043 -0.01921 0.05310 0.03453 2.75392 D3 -2.71938 -0.00043 0.01921 -0.05310 -0.03453 -2.75392 D4 -0.03319 -0.00143 -0.04699 -0.05524 -0.10179 -0.13499 D5 0.68070 -0.00178 -0.10024 -0.13166 -0.23253 0.44817 D6 2.84514 -0.00126 -0.09894 -0.11038 -0.20994 2.63520 D7 -1.38284 -0.00162 -0.10516 -0.11952 -0.22537 -1.60821 D8 -0.56695 -0.00020 -0.06915 -0.10003 -0.16857 -0.73552 D9 1.59748 0.00032 -0.06785 -0.07875 -0.14597 1.45151 D10 -2.63049 -0.00004 -0.07407 -0.08789 -0.16141 -2.79190 D11 -2.84618 -0.00027 -0.07934 -0.01840 -0.09767 -2.94385 D12 -0.68174 0.00025 -0.07804 0.00288 -0.07507 -0.75681 D13 1.37347 -0.00012 -0.08426 -0.00625 -0.09051 1.28295 D14 -2.84514 0.00126 0.09894 0.11038 0.20994 -2.63520 D15 -0.68070 0.00178 0.10024 0.13166 0.23253 -0.44817 D16 1.38284 0.00162 0.10516 0.11952 0.22537 1.60821 D17 -1.59748 -0.00032 0.06785 0.07875 0.14597 -1.45151 D18 0.56695 0.00020 0.06915 0.10003 0.16857 0.73552 D19 2.63049 0.00004 0.07407 0.08789 0.16141 2.79190 D20 0.68174 -0.00025 0.07804 -0.00288 0.07507 0.75681 D21 2.84618 0.00027 0.07934 0.01840 0.09767 2.94385 D22 -1.37347 0.00012 0.08426 0.00625 0.09051 -1.28295 Item Value Threshold Converged? Maximum Force 0.006215 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.219144 0.001800 NO RMS Displacement 0.086122 0.001200 NO Predicted change in Energy=-2.148747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255791 0.000000 0.190497 2 6 0 0.017520 0.000000 1.616514 3 35 0 1.887826 0.000000 0.863566 4 1 0 -0.126678 0.922933 2.175480 5 1 0 -0.126678 -0.922933 2.175480 6 6 0 -0.555555 1.284854 -0.506510 7 1 0 -0.126253 2.157374 -0.007527 8 1 0 -0.245632 1.252065 -1.553606 9 1 0 -1.653307 1.398026 -0.487411 10 6 0 -0.555555 -1.284854 -0.506510 11 1 0 -0.245632 -1.252065 -1.553606 12 1 0 -0.126253 -2.157374 -0.007527 13 1 0 -1.653307 -1.398026 -0.487411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451972 0.000000 3 Br 2.246802 2.016179 0.000000 4 H 2.192859 1.088596 2.575102 0.000000 5 H 2.192859 1.088596 2.575102 1.845866 0.000000 6 C 1.492155 2.546860 3.081894 2.740071 3.500189 7 H 2.170313 2.704153 3.077269 2.507861 3.775422 8 H 2.147013 3.418564 3.458618 3.745472 4.318663 9 H 2.089757 3.028636 4.039708 3.106009 3.848172 10 C 1.492155 2.546860 3.081894 3.500189 2.740071 11 H 2.147013 3.418564 3.458618 4.318663 3.745472 12 H 2.170313 2.704153 3.077269 3.775422 2.507861 13 H 2.089757 3.028636 4.039708 3.848172 3.106009 6 7 8 9 10 6 C 0.000000 7 H 1.092966 0.000000 8 H 1.092492 1.795605 0.000000 9 H 1.103735 1.771663 1.771899 0.000000 10 C 2.569708 3.504600 2.761960 2.898839 0.000000 11 H 2.761960 3.745516 2.504130 3.184541 1.092492 12 H 3.504600 4.314749 3.745516 3.899109 1.092966 13 H 2.898839 3.899109 3.184541 2.796051 1.103735 11 12 13 11 H 0.000000 12 H 1.795605 0.000000 13 H 1.771899 1.771663 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932937 0.599352 0.000000 2 6 0 -1.040698 -0.848616 0.000000 3 35 0 0.961203 -0.609099 0.000000 4 1 0 -1.325583 -1.350688 0.922933 5 1 0 -1.325583 -1.350688 -0.922933 6 6 0 -1.040698 1.350394 1.284854 7 1 0 -0.756269 0.756775 2.157374 8 1 0 -0.468605 2.280541 1.252065 9 1 0 -2.105495 1.618035 1.398026 10 6 0 -1.040698 1.350394 -1.284854 11 1 0 -0.468605 2.280541 -1.252065 12 1 0 -0.756269 0.756775 -2.157374 13 1 0 -2.105495 1.618035 -1.398026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3008372 2.1093132 1.9445816 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.1130482412 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000000 0.000000 0.009315 Ang= 1.07 deg. 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") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65428331 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005858871 0.000000000 -0.008652484 2 6 0.002519105 0.000000000 0.008399496 3 35 0.002433635 0.000000000 0.001392674 4 1 0.000283338 -0.000766144 0.000066737 5 1 0.000283338 0.000766144 0.000066737 6 6 0.000118564 0.000383989 0.000834609 7 1 -0.000027089 -0.000504591 -0.000452301 8 1 -0.000492147 0.001051911 -0.000165904 9 1 0.000570399 -0.000590784 -0.000852984 10 6 0.000118564 -0.000383989 0.000834609 11 1 -0.000492147 -0.001051911 -0.000165904 12 1 -0.000027089 0.000504591 -0.000452301 13 1 0.000570399 0.000590784 -0.000852984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008652484 RMS 0.002284211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008870269 RMS 0.001348395 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.19D-03 DEPred=-2.15D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 1.9043D+00 2.2214D+00 Trust test= 1.02D+00 RLast= 7.40D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00528 0.01814 0.02954 0.04532 Eigenvalues --- 0.05259 0.05296 0.06153 0.06179 0.08534 Eigenvalues --- 0.12362 0.15493 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16299 0.16744 0.17936 Eigenvalues --- 0.23068 0.23146 0.30296 0.30562 0.32218 Eigenvalues --- 0.32243 0.32243 0.32265 0.32270 0.32274 Eigenvalues --- 0.32388 0.39450 0.45811 RFO step: Lambda=-4.92860400D-04 EMin= 3.52395105D-03 Quartic linear search produced a step of 0.16378. Iteration 1 RMS(Cart)= 0.03381346 RMS(Int)= 0.00072632 Iteration 2 RMS(Cart)= 0.00073441 RMS(Int)= 0.00013498 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013498 ClnCor: largest displacement from symmetrization is 2.20D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74383 0.00887 -0.00632 0.02520 0.01887 2.76270 R2 4.24584 0.00255 0.02428 0.03078 0.05501 4.30085 R3 2.81976 0.00056 -0.00389 0.00038 -0.00351 2.81626 R4 2.81976 0.00056 -0.00389 0.00038 -0.00351 2.81626 R5 3.81003 0.00028 -0.00201 -0.00458 -0.00651 3.80351 R6 2.05715 -0.00065 0.00019 -0.00072 -0.00053 2.05662 R7 2.05715 -0.00065 0.00019 -0.00072 -0.00053 2.05662 R8 2.06541 -0.00062 0.00006 -0.00119 -0.00114 2.06427 R9 2.06451 -0.00001 0.00053 0.00063 0.00116 2.06567 R10 2.08576 -0.00064 0.00100 -0.00037 0.00063 2.08639 R11 2.06451 -0.00001 0.00053 0.00063 0.00116 2.06567 R12 2.06541 -0.00062 0.00006 -0.00119 -0.00114 2.06427 R13 2.08576 -0.00064 0.00100 -0.00037 0.00063 2.08639 A1 2.09045 0.00016 0.00204 -0.00254 -0.00104 2.08941 A2 2.09045 0.00016 0.00204 -0.00254 -0.00104 2.08941 A3 1.90879 0.00041 -0.00557 0.00368 -0.00183 1.90696 A4 1.90879 0.00041 -0.00557 0.00368 -0.00183 1.90696 A5 2.07475 -0.00023 0.00222 0.00513 0.00682 2.08157 A6 2.07072 0.00047 -0.00255 -0.00061 -0.00335 2.06737 A7 2.07072 0.00047 -0.00255 -0.00061 -0.00335 2.06737 A8 1.89087 0.00016 -0.00066 0.00006 -0.00060 1.89027 A9 1.89087 0.00016 -0.00066 0.00006 -0.00060 1.89027 A10 2.02372 -0.00061 0.00015 -0.00309 -0.00316 2.02056 A11 1.97712 -0.00019 0.00011 0.00022 0.00032 1.97744 A12 1.94429 0.00159 0.00005 0.00771 0.00775 1.95204 A13 1.85460 -0.00029 -0.00041 -0.00034 -0.00075 1.85386 A14 1.92848 -0.00074 0.00267 -0.00253 0.00012 1.92859 A15 1.87644 0.00040 -0.00079 0.00326 0.00246 1.87890 A16 1.87739 -0.00084 -0.00193 -0.00898 -0.01090 1.86649 A17 1.94429 0.00159 0.00005 0.00771 0.00775 1.95204 A18 1.97712 -0.00019 0.00011 0.00022 0.00032 1.97744 A19 1.85460 -0.00029 -0.00041 -0.00034 -0.00075 1.85386 A20 1.92848 -0.00074 0.00267 -0.00253 0.00012 1.92859 A21 1.87739 -0.00084 -0.00193 -0.00898 -0.01090 1.86649 A22 1.87644 0.00040 -0.00079 0.00326 0.00246 1.87890 D1 0.13499 -0.00004 0.01667 0.00536 0.02196 0.15695 D2 2.75392 0.00045 0.00566 -0.00435 0.00134 2.75526 D3 -2.75392 -0.00045 -0.00566 0.00435 -0.00134 -2.75526 D4 -0.13499 0.00004 -0.01667 -0.00536 -0.02196 -0.15695 D5 0.44817 -0.00069 -0.03809 -0.03540 -0.07354 0.37462 D6 2.63520 -0.00055 -0.03438 -0.03241 -0.06684 2.56836 D7 -1.60821 -0.00089 -0.03691 -0.03929 -0.07626 -1.68447 D8 -0.73552 0.00055 -0.02761 -0.02244 -0.05003 -0.78556 D9 1.45151 0.00070 -0.02391 -0.01946 -0.04333 1.40819 D10 -2.79190 0.00035 -0.02644 -0.02634 -0.05275 -2.84465 D11 -2.94385 -0.00023 -0.01600 -0.03549 -0.05147 -2.99532 D12 -0.75681 -0.00009 -0.01230 -0.03251 -0.04477 -0.80158 D13 1.28295 -0.00043 -0.01482 -0.03939 -0.05419 1.22877 D14 -2.63520 0.00055 0.03438 0.03241 0.06684 -2.56836 D15 -0.44817 0.00069 0.03809 0.03540 0.07354 -0.37462 D16 1.60821 0.00089 0.03691 0.03929 0.07626 1.68447 D17 -1.45151 -0.00070 0.02391 0.01946 0.04333 -1.40819 D18 0.73552 -0.00055 0.02761 0.02244 0.05003 0.78556 D19 2.79190 -0.00035 0.02644 0.02634 0.05275 2.84465 D20 0.75681 0.00009 0.01230 0.03251 0.04477 0.80158 D21 2.94385 0.00023 0.01600 0.03549 0.05147 2.99532 D22 -1.28295 0.00043 0.01482 0.03939 0.05419 -1.22877 Item Value Threshold Converged? Maximum Force 0.008870 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.094949 0.001800 NO RMS Displacement 0.033793 0.001200 NO Predicted change in Energy=-2.982880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264609 0.000000 0.186867 2 6 0 0.042996 0.000000 1.616098 3 35 0 1.908973 0.000000 0.861632 4 1 0 -0.098902 0.921782 2.177004 5 1 0 -0.098902 -0.921782 2.177004 6 6 0 -0.564846 1.285833 -0.504133 7 1 0 -0.176498 2.160403 0.022717 8 1 0 -0.220860 1.279971 -1.541690 9 1 0 -1.665221 1.372134 -0.530483 10 6 0 -0.564846 -1.285833 -0.504133 11 1 0 -0.220860 -1.279971 -1.541690 12 1 0 -0.176498 -2.160403 0.022717 13 1 0 -1.665221 -1.372134 -0.530483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461959 0.000000 3 Br 2.275910 2.012731 0.000000 4 H 2.199497 1.088316 2.571273 0.000000 5 H 2.199497 1.088316 2.571273 1.843565 0.000000 6 C 1.490299 2.553080 3.104587 2.745565 3.504164 7 H 2.168421 2.693396 3.117741 2.486193 3.761229 8 H 2.151313 3.417539 3.456945 3.737894 4.323340 9 H 2.087835 3.067339 4.073770 3.160167 3.878903 10 C 1.490299 2.553080 3.104587 3.504164 2.745565 11 H 2.151313 3.417539 3.456945 4.323340 3.737894 12 H 2.168421 2.693396 3.117741 3.761229 2.486193 13 H 2.087835 3.067339 4.073770 3.878903 3.160167 6 7 8 9 10 6 C 0.000000 7 H 1.092364 0.000000 8 H 1.093108 1.795689 0.000000 9 H 1.104069 1.773047 1.765563 0.000000 10 C 2.571666 3.507839 2.788943 2.876858 0.000000 11 H 2.788943 3.779618 2.559942 3.184710 1.093108 12 H 3.507839 4.320807 3.779618 3.873131 1.092364 13 H 2.876858 3.873131 3.184710 2.744268 1.104069 11 12 13 11 H 0.000000 12 H 1.795689 0.000000 13 H 1.765563 1.773047 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941415 0.621730 0.000000 2 6 0 -1.039596 -0.836929 0.000000 3 35 0 0.962043 -0.625914 0.000000 4 1 0 -1.330577 -1.337009 0.921782 5 1 0 -1.330577 -1.337009 -0.921782 6 6 0 -1.039596 1.368712 1.285833 7 1 0 -0.811479 0.755241 2.160403 8 1 0 -0.422995 2.271294 1.279971 9 1 0 -2.090099 1.697289 1.372134 10 6 0 -1.039596 1.368712 -1.285833 11 1 0 -0.422995 2.271294 -1.279971 12 1 0 -0.811479 0.755241 -2.160403 13 1 0 -2.090099 1.697289 -1.372134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3149412 2.0792976 1.9160330 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.6985688814 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005622 Ang= 0.64 deg. 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") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65463850 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003188536 0.000000000 -0.002582201 2 6 0.000945944 0.000000000 0.002777952 3 35 0.000931257 0.000000000 0.000493714 4 1 0.000115059 -0.000553826 -0.000082786 5 1 0.000115059 0.000553826 -0.000082786 6 6 -0.000188436 0.000369201 0.000466092 7 1 0.000290105 -0.000306368 -0.000455458 8 1 -0.000171836 0.000337059 -0.000021828 9 1 0.000610775 -0.000462398 -0.000250753 10 6 -0.000188436 -0.000369201 0.000466092 11 1 -0.000171836 -0.000337059 -0.000021828 12 1 0.000290105 0.000306368 -0.000455458 13 1 0.000610775 0.000462398 -0.000250753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188536 RMS 0.000882112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777520 RMS 0.000476341 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.55D-04 DEPred=-2.98D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 3.2026D+00 7.6938D-01 Trust test= 1.19D+00 RLast= 2.56D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00528 0.01765 0.02930 0.04517 Eigenvalues --- 0.05245 0.05252 0.06032 0.06147 0.08079 Eigenvalues --- 0.12305 0.15507 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16310 0.16797 0.17790 Eigenvalues --- 0.23146 0.23227 0.30317 0.30562 0.32223 Eigenvalues --- 0.32243 0.32257 0.32265 0.32270 0.32274 Eigenvalues --- 0.32390 0.38506 0.40088 RFO step: Lambda=-4.78660573D-05 EMin= 3.62733409D-03 Quartic linear search produced a step of 0.37823. Iteration 1 RMS(Cart)= 0.00988898 RMS(Int)= 0.00007629 Iteration 2 RMS(Cart)= 0.00007839 RMS(Int)= 0.00003620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003620 ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76270 0.00278 0.00714 0.00059 0.00774 2.77045 R2 4.30085 0.00098 0.02081 0.01115 0.03200 4.33285 R3 2.81626 -0.00004 -0.00133 -0.00102 -0.00235 2.81390 R4 2.81626 -0.00004 -0.00133 -0.00102 -0.00235 2.81390 R5 3.80351 0.00008 -0.00246 -0.00100 -0.00353 3.79998 R6 2.05662 -0.00053 -0.00020 -0.00120 -0.00140 2.05522 R7 2.05662 -0.00053 -0.00020 -0.00120 -0.00140 2.05522 R8 2.06427 -0.00036 -0.00043 -0.00076 -0.00119 2.06308 R9 2.06567 -0.00003 0.00044 -0.00013 0.00031 2.06598 R10 2.08639 -0.00064 0.00024 -0.00156 -0.00132 2.08507 R11 2.06567 -0.00003 0.00044 -0.00013 0.00031 2.06598 R12 2.06427 -0.00036 -0.00043 -0.00076 -0.00119 2.06308 R13 2.08639 -0.00064 0.00024 -0.00156 -0.00132 2.08507 A1 2.08941 0.00016 -0.00039 0.00230 0.00176 2.09117 A2 2.08941 0.00016 -0.00039 0.00230 0.00176 2.09117 A3 1.90696 0.00012 -0.00069 -0.00440 -0.00509 1.90187 A4 1.90696 0.00012 -0.00069 -0.00440 -0.00509 1.90187 A5 2.08157 -0.00026 0.00258 -0.00113 0.00134 2.08292 A6 2.06737 0.00020 -0.00127 -0.00006 -0.00137 2.06600 A7 2.06737 0.00020 -0.00127 -0.00006 -0.00137 2.06600 A8 1.89027 0.00004 -0.00023 0.00009 -0.00015 1.89012 A9 1.89027 0.00004 -0.00023 0.00009 -0.00015 1.89012 A10 2.02056 -0.00029 -0.00120 -0.00220 -0.00345 2.01711 A11 1.97744 0.00004 0.00012 0.00145 0.00156 1.97900 A12 1.95204 0.00048 0.00293 -0.00095 0.00198 1.95402 A13 1.85386 -0.00037 -0.00028 -0.00124 -0.00153 1.85233 A14 1.92859 -0.00036 0.00004 -0.00207 -0.00204 1.92656 A15 1.87890 0.00039 0.00093 0.00430 0.00523 1.88413 A16 1.86649 -0.00018 -0.00412 -0.00135 -0.00547 1.86102 A17 1.95204 0.00048 0.00293 -0.00095 0.00198 1.95402 A18 1.97744 0.00004 0.00012 0.00145 0.00156 1.97900 A19 1.85386 -0.00037 -0.00028 -0.00124 -0.00153 1.85233 A20 1.92859 -0.00036 0.00004 -0.00207 -0.00204 1.92656 A21 1.86649 -0.00018 -0.00412 -0.00135 -0.00547 1.86102 A22 1.87890 0.00039 0.00093 0.00430 0.00523 1.88413 D1 0.15695 0.00010 0.00831 0.01108 0.01937 0.17631 D2 2.75526 0.00021 0.00051 0.00591 0.00641 2.76167 D3 -2.75526 -0.00021 -0.00051 -0.00591 -0.00641 -2.76167 D4 -0.15695 -0.00010 -0.00831 -0.01108 -0.01937 -0.17631 D5 0.37462 -0.00013 -0.02782 0.00008 -0.02772 0.34690 D6 2.56836 -0.00020 -0.02528 -0.00234 -0.02761 2.54076 D7 -1.68447 -0.00039 -0.02884 -0.00519 -0.03402 -1.71849 D8 -0.78556 0.00028 -0.01892 0.00599 -0.01297 -0.79853 D9 1.40819 0.00022 -0.01639 0.00356 -0.01285 1.39533 D10 -2.84465 0.00003 -0.01995 0.00072 -0.01927 -2.86392 D11 -2.99532 0.00022 -0.01947 0.01744 -0.00202 -2.99734 D12 -0.80158 0.00016 -0.01693 0.01502 -0.00190 -0.80348 D13 1.22877 -0.00003 -0.02049 0.01217 -0.00831 1.22046 D14 -2.56836 0.00020 0.02528 0.00234 0.02761 -2.54076 D15 -0.37462 0.00013 0.02782 -0.00008 0.02772 -0.34690 D16 1.68447 0.00039 0.02884 0.00519 0.03402 1.71849 D17 -1.40819 -0.00022 0.01639 -0.00356 0.01285 -1.39533 D18 0.78556 -0.00028 0.01892 -0.00599 0.01297 0.79853 D19 2.84465 -0.00003 0.01995 -0.00072 0.01927 2.86392 D20 0.80158 -0.00016 0.01693 -0.01502 0.00190 0.80348 D21 2.99532 -0.00022 0.01947 -0.01744 0.00202 2.99734 D22 -1.22877 0.00003 0.02049 -0.01217 0.00831 -1.22046 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.030129 0.001800 NO RMS Displacement 0.009883 0.001200 NO Predicted change in Energy=-4.891676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275619 0.000000 0.189059 2 6 0 0.051932 0.000000 1.618056 3 35 0 1.915817 0.000000 0.863402 4 1 0 -0.088678 0.920154 2.180516 5 1 0 -0.088678 -0.920154 2.180516 6 6 0 -0.569013 1.285265 -0.503252 7 1 0 -0.187803 2.160064 0.027116 8 1 0 -0.214652 1.282662 -1.537498 9 1 0 -1.668567 1.366162 -0.546427 10 6 0 -0.569013 -1.285265 -0.503252 11 1 0 -0.214652 -1.282662 -1.537498 12 1 0 -0.187803 -2.160064 0.027116 13 1 0 -1.668567 -1.366162 -0.546427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466056 0.000000 3 Br 2.292843 2.010863 0.000000 4 H 2.201711 1.087573 2.568944 0.000000 5 H 2.201711 1.087573 2.568944 1.840308 0.000000 6 C 1.489054 2.556839 3.113524 2.750752 3.506737 7 H 2.167906 2.693407 3.128973 2.486833 3.759615 8 H 2.151729 3.416696 3.456652 3.737768 4.323412 9 H 2.085100 3.084072 4.086786 3.182953 3.893521 10 C 1.489054 2.556839 3.113524 3.506737 2.750752 11 H 2.151729 3.416696 3.456652 4.323412 3.737768 12 H 2.167906 2.693407 3.128973 3.759615 2.486833 13 H 2.085100 3.084072 4.086786 3.893521 3.182953 6 7 8 9 10 6 C 0.000000 7 H 1.091735 0.000000 8 H 1.093272 1.794038 0.000000 9 H 1.103370 1.775357 1.761551 0.000000 10 C 2.570530 3.506694 2.790965 2.870704 0.000000 11 H 2.790965 3.781679 2.565323 3.179993 1.093272 12 H 3.506694 4.320129 3.781679 3.867283 1.091735 13 H 2.870704 3.867283 3.179993 2.732323 1.103370 11 12 13 11 H 0.000000 12 H 1.794038 0.000000 13 H 1.761551 1.775357 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951334 0.629990 0.000000 2 6 0 -1.038423 -0.833477 0.000000 3 35 0 0.962406 -0.632836 0.000000 4 1 0 -1.331381 -1.333785 0.920154 5 1 0 -1.331381 -1.333785 -0.920154 6 6 0 -1.038423 1.376844 1.285265 7 1 0 -0.821560 0.760742 2.160064 8 1 0 -0.407782 2.269888 1.282662 9 1 0 -2.081566 1.727177 1.366162 10 6 0 -1.038423 1.376844 -1.285265 11 1 0 -0.407782 2.269888 -1.282662 12 1 0 -0.821560 0.760742 -2.160064 13 1 0 -2.081566 1.727177 -1.366162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3225228 2.0658253 1.9045214 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0903461933 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002212 Ang= 0.25 deg. 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") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=24242404. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65469234 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378755 0.000000000 -0.000818773 2 6 0.000134280 0.000000000 0.000325499 3 35 0.000398140 0.000000000 0.000321333 4 1 -0.000019284 -0.000003824 -0.000027138 5 1 -0.000019284 0.000003824 -0.000027138 6 6 -0.000214334 0.000068815 0.000189455 7 1 0.000105063 -0.000048330 -0.000087575 8 1 -0.000001705 -0.000021229 -0.000044306 9 1 0.000053429 0.000001738 0.000055534 10 6 -0.000214334 -0.000068815 0.000189455 11 1 -0.000001705 0.000021229 -0.000044306 12 1 0.000105063 0.000048330 -0.000087575 13 1 0.000053429 -0.000001738 0.000055534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818773 RMS 0.000191738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458979 RMS 0.000090530 Search for a local minimum. Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.38D-05 DEPred=-4.89D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.54D-02 DXNew= 3.2026D+00 2.8625D-01 Trust test= 1.10D+00 RLast= 9.54D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00407 0.00528 0.01667 0.02906 0.04312 Eigenvalues --- 0.05210 0.05227 0.05948 0.06148 0.07543 Eigenvalues --- 0.12271 0.15494 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16285 0.16761 0.17959 Eigenvalues --- 0.23258 0.23269 0.30320 0.30562 0.32225 Eigenvalues --- 0.32243 0.32259 0.32265 0.32270 0.32274 Eigenvalues --- 0.32341 0.38193 0.40050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.90596299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06112 -0.06112 Iteration 1 RMS(Cart)= 0.00372220 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 3.42D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77045 0.00029 0.00047 0.00124 0.00171 2.77215 R2 4.33285 0.00046 0.00196 0.00380 0.00575 4.33860 R3 2.81390 -0.00004 -0.00014 -0.00017 -0.00031 2.81359 R4 2.81390 -0.00004 -0.00014 -0.00017 -0.00031 2.81359 R5 3.79998 0.00002 -0.00022 -0.00082 -0.00104 3.79894 R6 2.05522 -0.00001 -0.00009 0.00008 -0.00001 2.05521 R7 2.05522 -0.00001 -0.00009 0.00008 -0.00001 2.05521 R8 2.06308 -0.00004 -0.00007 -0.00009 -0.00016 2.06292 R9 2.06598 0.00004 0.00002 0.00020 0.00022 2.06621 R10 2.08507 -0.00006 -0.00008 -0.00008 -0.00016 2.08491 R11 2.06598 0.00004 0.00002 0.00020 0.00022 2.06621 R12 2.06308 -0.00004 -0.00007 -0.00009 -0.00016 2.06292 R13 2.08507 -0.00006 -0.00008 -0.00008 -0.00016 2.08491 A1 2.09117 -0.00003 0.00011 -0.00045 -0.00035 2.09082 A2 2.09117 -0.00003 0.00011 -0.00045 -0.00035 2.09082 A3 1.90187 0.00005 -0.00031 0.00089 0.00058 1.90245 A4 1.90187 0.00005 -0.00031 0.00089 0.00058 1.90245 A5 2.08292 0.00005 0.00008 0.00067 0.00075 2.08367 A6 2.06600 -0.00003 -0.00008 -0.00044 -0.00053 2.06547 A7 2.06600 -0.00003 -0.00008 -0.00044 -0.00053 2.06547 A8 1.89012 -0.00003 -0.00001 0.00017 0.00016 1.89028 A9 1.89012 -0.00003 -0.00001 0.00017 0.00016 1.89028 A10 2.01711 0.00003 -0.00021 -0.00016 -0.00038 2.01673 A11 1.97900 0.00000 0.00010 -0.00017 -0.00008 1.97893 A12 1.95402 -0.00003 0.00012 -0.00019 -0.00007 1.95395 A13 1.85233 -0.00001 -0.00009 0.00013 0.00004 1.85237 A14 1.92656 -0.00002 -0.00012 -0.00039 -0.00051 1.92605 A15 1.88413 0.00004 0.00032 0.00051 0.00083 1.88496 A16 1.86102 0.00003 -0.00033 0.00019 -0.00015 1.86087 A17 1.95402 -0.00003 0.00012 -0.00019 -0.00007 1.95395 A18 1.97900 0.00000 0.00010 -0.00017 -0.00008 1.97893 A19 1.85233 -0.00001 -0.00009 0.00013 0.00004 1.85237 A20 1.92656 -0.00002 -0.00012 -0.00039 -0.00051 1.92605 A21 1.86102 0.00003 -0.00033 0.00019 -0.00015 1.86087 A22 1.88413 0.00004 0.00032 0.00051 0.00083 1.88496 D1 0.17631 0.00004 0.00118 0.00040 0.00159 0.17790 D2 2.76167 -0.00003 0.00039 -0.00163 -0.00124 2.76043 D3 -2.76167 0.00003 -0.00039 0.00163 0.00124 -2.76043 D4 -0.17631 -0.00004 -0.00118 -0.00040 -0.00159 -0.17790 D5 0.34690 0.00003 -0.00169 0.00778 0.00608 0.35298 D6 2.54076 -0.00002 -0.00169 0.00696 0.00527 2.54603 D7 -1.71849 -0.00001 -0.00208 0.00716 0.00508 -1.71341 D8 -0.79853 0.00017 -0.00079 0.00909 0.00829 -0.79023 D9 1.39533 0.00012 -0.00079 0.00827 0.00748 1.40282 D10 -2.86392 0.00013 -0.00118 0.00847 0.00729 -2.85662 D11 -2.99734 0.00002 -0.00012 0.00642 0.00630 -2.99104 D12 -0.80348 -0.00003 -0.00012 0.00560 0.00549 -0.79799 D13 1.22046 -0.00002 -0.00051 0.00581 0.00530 1.22576 D14 -2.54076 0.00002 0.00169 -0.00696 -0.00527 -2.54603 D15 -0.34690 -0.00003 0.00169 -0.00778 -0.00608 -0.35298 D16 1.71849 0.00001 0.00208 -0.00716 -0.00508 1.71341 D17 -1.39533 -0.00012 0.00079 -0.00827 -0.00748 -1.40282 D18 0.79853 -0.00017 0.00079 -0.00909 -0.00829 0.79023 D19 2.86392 -0.00013 0.00118 -0.00847 -0.00729 2.85662 D20 0.80348 0.00003 0.00012 -0.00560 -0.00549 0.79799 D21 2.99734 -0.00002 0.00012 -0.00642 -0.00630 2.99104 D22 -1.22046 0.00002 0.00051 -0.00581 -0.00530 -1.22576 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.010550 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-4.964740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275914 0.000000 0.188131 2 6 0 0.051256 0.000000 1.618143 3 35 0 1.916725 0.000000 0.868890 4 1 0 -0.091036 0.920042 2.180355 5 1 0 -0.091036 -0.920042 2.180355 6 6 0 -0.568701 1.285404 -0.503825 7 1 0 -0.182220 2.159379 0.023904 8 1 0 -0.218608 1.281013 -1.539641 9 1 0 -1.668117 1.369174 -0.542661 10 6 0 -0.568701 -1.285404 -0.503825 11 1 0 -0.218608 -1.281013 -1.539641 12 1 0 -0.182220 -2.159379 0.023904 13 1 0 -1.668117 -1.369174 -0.542661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466961 0.000000 3 Br 2.295887 2.010312 0.000000 4 H 2.202184 1.087569 2.568564 0.000000 5 H 2.202184 1.087569 2.568564 1.840084 0.000000 6 C 1.488889 2.557217 3.116721 2.750723 3.506705 7 H 2.167641 2.694258 3.127697 2.488886 3.760509 8 H 2.151622 3.418395 3.464341 3.739646 4.324268 9 H 2.084928 3.082200 4.088790 3.178636 3.891339 10 C 1.488889 2.557217 3.116721 3.506705 2.750723 11 H 2.151622 3.418395 3.464341 4.324268 3.739646 12 H 2.167641 2.694258 3.127697 3.760509 2.488886 13 H 2.084928 3.082200 4.088790 3.891339 3.178636 6 7 8 9 10 6 C 0.000000 7 H 1.091649 0.000000 8 H 1.093390 1.793746 0.000000 9 H 1.103287 1.775756 1.761483 0.000000 10 C 2.570808 3.506336 2.789620 2.873501 0.000000 11 H 2.789620 3.779192 2.562026 3.180965 1.093390 12 H 3.506336 4.318758 3.779192 3.870345 1.091649 13 H 2.873501 3.870345 3.180965 2.738348 1.103287 11 12 13 11 H 0.000000 12 H 1.793746 0.000000 13 H 1.761483 1.775756 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951358 0.633128 0.000000 2 6 0 -1.038346 -0.831251 0.000000 3 35 0 0.962384 -0.635211 0.000000 4 1 0 -1.332594 -1.330999 0.920042 5 1 0 -1.332594 -1.330999 -0.920042 6 6 0 -1.038346 1.379426 1.285404 7 1 0 -0.815369 0.764490 2.159379 8 1 0 -0.411819 2.275498 1.281013 9 1 0 -2.082754 1.725022 1.369174 10 6 0 -1.038346 1.379426 -1.285404 11 1 0 -0.411819 2.275498 -1.281013 12 1 0 -0.815369 0.764490 -2.159379 13 1 0 -2.082754 1.725022 -1.369174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3258414 2.0621898 1.9008611 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.9375245660 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000534 Ang= 0.06 deg. 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=24242404. 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. SCF Done: E(RB3LYP) = -2728.65470014 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332157 0.000000000 -0.000193407 2 6 -0.000001846 0.000000000 -0.000132198 3 35 0.000294957 0.000000000 0.000188752 4 1 -0.000017717 0.000008522 -0.000036010 5 1 -0.000017717 -0.000008522 -0.000036010 6 6 0.000080409 -0.000048215 -0.000010176 7 1 0.000009791 0.000015697 -0.000008894 8 1 -0.000024012 -0.000031253 0.000021412 9 1 -0.000028949 0.000025203 0.000102095 10 6 0.000080409 0.000048215 -0.000010176 11 1 -0.000024012 0.000031253 0.000021412 12 1 0.000009791 -0.000015697 -0.000008894 13 1 -0.000028949 -0.000025203 0.000102095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332157 RMS 0.000093047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308332 RMS 0.000064024 Search for a local minimum. Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.81D-06 DEPred=-4.96D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 3.2026D+00 8.3931D-02 Trust test= 1.57D+00 RLast= 2.80D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00528 0.01298 0.02904 0.03521 Eigenvalues --- 0.05229 0.05437 0.06148 0.06406 0.06583 Eigenvalues --- 0.12219 0.15464 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.16251 0.16774 0.17926 Eigenvalues --- 0.23252 0.23263 0.30353 0.30562 0.32223 Eigenvalues --- 0.32243 0.32261 0.32265 0.32270 0.32274 Eigenvalues --- 0.32613 0.39429 0.46013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.21452817D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32345 -1.35478 0.03133 Iteration 1 RMS(Cart)= 0.00715814 RMS(Int)= 0.00003291 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 6.57D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77215 -0.00020 0.00202 -0.00134 0.00068 2.77284 R2 4.33860 0.00031 0.00661 0.00502 0.01163 4.35022 R3 2.81359 -0.00009 -0.00034 -0.00063 -0.00097 2.81262 R4 2.81359 -0.00009 -0.00034 -0.00063 -0.00097 2.81262 R5 3.79894 0.00003 -0.00127 -0.00020 -0.00147 3.79747 R6 2.05521 -0.00001 0.00003 -0.00006 -0.00002 2.05519 R7 2.05521 -0.00001 0.00003 -0.00006 -0.00002 2.05519 R8 2.06292 0.00001 -0.00018 0.00014 -0.00004 2.06288 R9 2.06621 -0.00003 0.00028 -0.00031 -0.00003 2.06618 R10 2.08491 0.00003 -0.00017 0.00032 0.00015 2.08506 R11 2.06621 -0.00003 0.00028 -0.00031 -0.00003 2.06618 R12 2.06292 0.00001 -0.00018 0.00014 -0.00004 2.06288 R13 2.08491 0.00003 -0.00017 0.00032 0.00015 2.08506 A1 2.09082 -0.00004 -0.00052 0.00006 -0.00046 2.09036 A2 2.09082 -0.00004 -0.00052 0.00006 -0.00046 2.09036 A3 1.90245 0.00001 0.00093 -0.00060 0.00032 1.90277 A4 1.90245 0.00001 0.00093 -0.00060 0.00032 1.90277 A5 2.08367 0.00007 0.00095 0.00042 0.00137 2.08504 A6 2.06547 -0.00005 -0.00066 -0.00047 -0.00114 2.06433 A7 2.06547 -0.00005 -0.00066 -0.00047 -0.00114 2.06433 A8 1.89028 -0.00004 0.00021 -0.00007 0.00015 1.89043 A9 1.89028 -0.00004 0.00021 -0.00007 0.00015 1.89043 A10 2.01673 0.00004 -0.00039 -0.00027 -0.00067 2.01607 A11 1.97893 0.00002 -0.00015 0.00034 0.00019 1.97912 A12 1.95395 -0.00002 -0.00016 0.00056 0.00040 1.95434 A13 1.85237 -0.00004 0.00010 -0.00102 -0.00091 1.85146 A14 1.92605 0.00001 -0.00061 0.00070 0.00008 1.92613 A15 1.88496 -0.00002 0.00094 -0.00106 -0.00012 1.88484 A16 1.86087 0.00005 -0.00002 0.00033 0.00031 1.86119 A17 1.95395 -0.00002 -0.00016 0.00056 0.00040 1.95434 A18 1.97893 0.00002 -0.00015 0.00034 0.00019 1.97912 A19 1.85237 -0.00004 0.00010 -0.00102 -0.00091 1.85146 A20 1.92605 0.00001 -0.00061 0.00070 0.00008 1.92613 A21 1.86087 0.00005 -0.00002 0.00033 0.00031 1.86119 A22 1.88496 -0.00002 0.00094 -0.00106 -0.00012 1.88484 D1 0.17790 0.00004 0.00149 0.00271 0.00419 0.18210 D2 2.76043 -0.00003 -0.00184 0.00033 -0.00151 2.75892 D3 -2.76043 0.00003 0.00184 -0.00033 0.00151 -2.75892 D4 -0.17790 -0.00004 -0.00149 -0.00271 -0.00419 -0.18210 D5 0.35298 -0.00001 0.00892 0.00048 0.00940 0.36238 D6 2.54603 0.00000 0.00784 0.00215 0.00999 2.55602 D7 -1.71341 0.00002 0.00779 0.00224 0.01003 -1.70338 D8 -0.79023 0.00007 0.01138 0.00240 0.01378 -0.77645 D9 1.40282 0.00008 0.01030 0.00407 0.01437 1.41719 D10 -2.85662 0.00010 0.01026 0.00416 0.01441 -2.84221 D11 -2.99104 -0.00001 0.00840 0.00346 0.01186 -2.97917 D12 -0.79799 0.00000 0.00732 0.00513 0.01246 -0.78553 D13 1.22576 0.00002 0.00727 0.00522 0.01250 1.23825 D14 -2.54603 0.00000 -0.00784 -0.00215 -0.00999 -2.55602 D15 -0.35298 0.00001 -0.00892 -0.00048 -0.00940 -0.36238 D16 1.71341 -0.00002 -0.00779 -0.00224 -0.01003 1.70338 D17 -1.40282 -0.00008 -0.01030 -0.00407 -0.01437 -1.41719 D18 0.79023 -0.00007 -0.01138 -0.00240 -0.01378 0.77645 D19 2.85662 -0.00010 -0.01026 -0.00416 -0.01441 2.84221 D20 0.79799 0.00000 -0.00732 -0.00513 -0.01246 0.78553 D21 2.99104 0.00001 -0.00840 -0.00346 -0.01186 2.97917 D22 -1.22576 -0.00002 -0.00727 -0.00522 -0.01250 -1.23825 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.019302 0.001800 NO RMS Displacement 0.007159 0.001200 NO Predicted change in Energy=-5.804006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276925 0.000000 0.186745 2 6 0 0.049561 0.000000 1.617283 3 35 0 1.918564 0.000000 0.878998 4 1 0 -0.095988 0.919839 2.178971 5 1 0 -0.095988 -0.919839 2.178971 6 6 0 -0.567460 1.285476 -0.504923 7 1 0 -0.172006 2.158185 0.018187 8 1 0 -0.226000 1.277520 -1.543581 9 1 0 -1.666793 1.374985 -0.534452 10 6 0 -0.567460 -1.285476 -0.504923 11 1 0 -0.226000 -1.277520 -1.543581 12 1 0 -0.172006 -2.158185 0.018187 13 1 0 -1.666793 -1.374985 -0.534452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467321 0.000000 3 Br 2.302040 2.009536 0.000000 4 H 2.201773 1.087557 2.567966 0.000000 5 H 2.201773 1.087557 2.567966 1.839678 0.000000 6 C 1.488376 2.556740 3.122179 2.749411 3.505565 7 H 2.167298 2.695174 3.125578 2.491640 3.761515 8 H 2.151436 3.420387 3.478520 3.741955 4.324659 9 H 2.083853 3.076755 4.091847 3.168162 3.885397 10 C 1.488376 2.556740 3.122179 3.505565 2.749411 11 H 2.151436 3.420387 3.478520 4.324659 3.741955 12 H 2.167298 2.695174 3.125578 3.761515 2.491640 13 H 2.083853 3.076755 4.091847 3.885397 3.168162 6 7 8 9 10 6 C 0.000000 7 H 1.091626 0.000000 8 H 1.093375 1.793768 0.000000 9 H 1.103366 1.775725 1.761740 0.000000 10 C 2.570951 3.505542 2.786458 2.878794 0.000000 11 H 2.786458 3.774400 2.555039 3.182767 1.093375 12 H 3.505542 4.316369 3.774400 3.875962 1.091626 13 H 2.878794 3.875962 3.182767 2.749970 1.103366 11 12 13 11 H 0.000000 12 H 1.793768 0.000000 13 H 1.761740 1.775725 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952309 0.638363 0.000000 2 6 0 -1.038188 -0.826443 0.000000 3 35 0 0.962616 -0.639311 0.000000 4 1 0 -1.334764 -1.325162 0.919839 5 1 0 -1.334764 -1.325162 -0.919839 6 6 0 -1.038188 1.383641 1.285476 7 1 0 -0.804502 0.770927 2.158185 8 1 0 -0.420328 2.285669 1.277520 9 1 0 -2.085565 1.718913 1.374985 10 6 0 -1.038188 1.383641 -1.285476 11 1 0 -0.420328 2.285669 -1.277520 12 1 0 -0.804502 0.770927 -2.158185 13 1 0 -2.085565 1.718913 -1.374985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3336957 2.0558115 1.8943424 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.6792613235 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000833 Ang= 0.10 deg. 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=24242404. 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. SCF Done: E(RB3LYP) = -2728.65470715 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045849 0.000000000 0.000165581 2 6 -0.000095187 0.000000000 -0.000245370 3 35 0.000084672 0.000000000 0.000019572 4 1 0.000004027 0.000021680 -0.000009398 5 1 0.000004027 -0.000021680 -0.000009398 6 6 0.000207551 -0.000110216 -0.000133762 7 1 -0.000069660 0.000037112 0.000057228 8 1 -0.000026468 -0.000022202 0.000037867 9 1 -0.000087269 0.000053152 0.000078174 10 6 0.000207551 0.000110216 -0.000133762 11 1 -0.000026468 0.000022202 0.000037867 12 1 -0.000069660 -0.000037112 0.000057228 13 1 -0.000087269 -0.000053152 0.000078174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245370 RMS 0.000089312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275429 RMS 0.000049791 Search for a local minimum. Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.00D-06 DEPred=-5.80D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 3.2026D+00 1.6094D-01 Trust test= 1.21D+00 RLast= 5.36D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00528 0.01286 0.02900 0.03445 Eigenvalues --- 0.05226 0.05527 0.06152 0.06438 0.06665 Eigenvalues --- 0.12215 0.15459 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16249 0.16790 0.17942 Eigenvalues --- 0.23254 0.23266 0.30357 0.30562 0.32223 Eigenvalues --- 0.32243 0.32265 0.32270 0.32270 0.32274 Eigenvalues --- 0.32736 0.39520 0.42889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.00621638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56544 -1.17146 0.57497 0.03105 Iteration 1 RMS(Cart)= 0.00196096 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 8.33D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77284 -0.00028 -0.00089 0.00024 -0.00066 2.77218 R2 4.35022 0.00006 0.00210 0.00068 0.00277 4.35299 R3 2.81262 -0.00006 -0.00029 -0.00010 -0.00039 2.81223 R4 2.81262 -0.00006 -0.00029 -0.00010 -0.00039 2.81223 R5 3.79747 0.00002 -0.00009 0.00008 -0.00001 3.79746 R6 2.05519 0.00001 0.00004 0.00001 0.00005 2.05523 R7 2.05519 0.00001 0.00004 0.00001 0.00005 2.05523 R8 2.06288 0.00003 0.00011 -0.00002 0.00010 2.06297 R9 2.06618 -0.00004 -0.00016 -0.00003 -0.00019 2.06599 R10 2.08506 0.00009 0.00022 0.00016 0.00038 2.08544 R11 2.06618 -0.00004 -0.00016 -0.00003 -0.00019 2.06599 R12 2.06288 0.00003 0.00011 -0.00002 0.00010 2.06297 R13 2.08506 0.00009 0.00022 0.00016 0.00038 2.08544 A1 2.09036 -0.00002 -0.00010 -0.00005 -0.00015 2.09020 A2 2.09036 -0.00002 -0.00010 -0.00005 -0.00015 2.09020 A3 1.90277 -0.00001 -0.00001 0.00015 0.00014 1.90292 A4 1.90277 -0.00001 -0.00001 0.00015 0.00014 1.90292 A5 2.08504 0.00004 0.00028 0.00006 0.00034 2.08538 A6 2.06433 -0.00002 -0.00028 0.00008 -0.00020 2.06413 A7 2.06433 -0.00002 -0.00028 0.00008 -0.00020 2.06413 A8 1.89043 -0.00003 -0.00001 -0.00017 -0.00018 1.89025 A9 1.89043 -0.00003 -0.00001 -0.00017 -0.00018 1.89025 A10 2.01607 0.00002 -0.00004 -0.00005 -0.00009 2.01597 A11 1.97912 0.00001 0.00010 -0.00012 -0.00001 1.97910 A12 1.95434 0.00000 0.00021 0.00026 0.00046 1.95480 A13 1.85146 -0.00001 -0.00049 -0.00002 -0.00051 1.85094 A14 1.92613 0.00003 0.00042 0.00029 0.00071 1.92684 A15 1.88484 -0.00006 -0.00073 -0.00047 -0.00120 1.88364 A16 1.86119 0.00003 0.00043 0.00002 0.00046 1.86164 A17 1.95434 0.00000 0.00021 0.00026 0.00046 1.95480 A18 1.97912 0.00001 0.00010 -0.00012 -0.00001 1.97910 A19 1.85146 -0.00001 -0.00049 -0.00002 -0.00051 1.85094 A20 1.92613 0.00003 0.00042 0.00029 0.00071 1.92684 A21 1.86119 0.00003 0.00043 0.00002 0.00046 1.86164 A22 1.88484 -0.00006 -0.00073 -0.00047 -0.00120 1.88364 D1 0.18210 0.00001 0.00081 -0.00022 0.00059 0.18269 D2 2.75892 -0.00001 -0.00030 -0.00004 -0.00034 2.75858 D3 -2.75892 0.00001 0.00030 0.00004 0.00034 -2.75858 D4 -0.18210 -0.00001 -0.00081 0.00022 -0.00059 -0.18269 D5 0.36238 -0.00003 0.00249 -0.00054 0.00195 0.36433 D6 2.55602 0.00001 0.00331 -0.00003 0.00328 2.55930 D7 -1.70338 0.00004 0.00365 0.00012 0.00377 -1.69961 D8 -0.77645 -0.00003 0.00317 -0.00040 0.00277 -0.77368 D9 1.41719 0.00001 0.00399 0.00011 0.00410 1.42129 D10 -2.84221 0.00004 0.00433 0.00026 0.00459 -2.83762 D11 -2.97917 -0.00004 0.00295 -0.00081 0.00215 -2.97703 D12 -0.78553 0.00000 0.00378 -0.00030 0.00347 -0.78206 D13 1.23825 0.00003 0.00411 -0.00015 0.00396 1.24221 D14 -2.55602 -0.00001 -0.00331 0.00003 -0.00328 -2.55930 D15 -0.36238 0.00003 -0.00249 0.00054 -0.00195 -0.36433 D16 1.70338 -0.00004 -0.00365 -0.00012 -0.00377 1.69961 D17 -1.41719 -0.00001 -0.00399 -0.00011 -0.00410 -1.42129 D18 0.77645 0.00003 -0.00317 0.00040 -0.00277 0.77368 D19 2.84221 -0.00004 -0.00433 -0.00026 -0.00459 2.83762 D20 0.78553 0.00000 -0.00378 0.00030 -0.00347 0.78206 D21 2.97917 0.00004 -0.00295 0.00081 -0.00215 2.97703 D22 -1.23825 -0.00003 -0.00411 0.00015 -0.00396 -1.24221 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005285 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-5.339251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276831 0.000000 0.186216 2 6 0 0.048828 0.000000 1.616586 3 35 0 1.919170 0.000000 0.881712 4 1 0 -0.097508 0.919833 2.178127 5 1 0 -0.097508 -0.919833 2.178127 6 6 0 -0.566773 1.285425 -0.505352 7 1 0 -0.169752 2.157881 0.017099 8 1 0 -0.227941 1.276830 -1.544761 9 1 0 -1.666258 1.376531 -0.531655 10 6 0 -0.566773 -1.285425 -0.505352 11 1 0 -0.227941 -1.276830 -1.544761 12 1 0 -0.169752 -2.157881 0.017099 13 1 0 -1.666258 -1.376531 -0.531655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 Br 2.303505 2.009532 0.000000 4 H 2.201354 1.087582 2.567835 0.000000 5 H 2.201354 1.087582 2.567835 1.839666 0.000000 6 C 1.488170 2.556150 3.123487 2.748622 3.504915 7 H 2.167144 2.694919 3.125316 2.491591 3.761327 8 H 2.151503 3.420675 3.482550 3.742239 4.324608 9 H 2.083431 3.074297 4.092400 3.164248 3.882935 10 C 1.488170 2.556150 3.123487 3.504915 2.748622 11 H 2.151503 3.420675 3.482550 4.324608 3.742239 12 H 2.167144 2.694919 3.125316 3.761327 2.491591 13 H 2.083431 3.074297 4.092400 3.882935 3.164248 6 7 8 9 10 6 C 0.000000 7 H 1.091677 0.000000 8 H 1.093276 1.794169 0.000000 9 H 1.103567 1.775152 1.762123 0.000000 10 C 2.570850 3.505272 2.785737 2.880203 0.000000 11 H 2.785737 3.773596 2.553660 3.183624 1.093276 12 H 3.505272 4.315761 3.773596 3.877206 1.091677 13 H 2.880203 3.877206 3.183624 2.753062 1.103567 11 12 13 11 H 0.000000 12 H 1.794169 0.000000 13 H 1.762123 1.775152 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952451 0.639563 0.000000 2 6 0 -1.038223 -0.824902 0.000000 3 35 0 0.962807 -0.640251 0.000000 4 1 0 -1.335224 -1.323432 0.919833 5 1 0 -1.335224 -1.323432 -0.919833 6 6 0 -1.038223 1.384529 1.285425 7 1 0 -0.802492 0.772149 2.157881 8 1 0 -0.423205 2.288372 1.276830 9 1 0 -2.086840 1.716135 1.376531 10 6 0 -1.038223 1.384529 -1.285425 11 1 0 -0.423205 2.288372 -1.276830 12 1 0 -0.802492 0.772149 -2.157881 13 1 0 -2.086840 1.716135 -1.376531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3363505 2.0542737 1.8927132 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.6204284965 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 deg. 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=24242404. 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. SCF Done: E(RB3LYP) = -2728.65470799 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018399 0.000000000 0.000023209 2 6 -0.000010174 0.000000000 -0.000014646 3 35 0.000012491 0.000000000 -0.000011546 4 1 0.000003504 0.000002851 -0.000002291 5 1 0.000003504 -0.000002851 -0.000002291 6 6 0.000043485 -0.000022744 -0.000028865 7 1 -0.000015914 0.000010895 0.000011236 8 1 -0.000009434 -0.000001130 0.000006960 9 1 -0.000013601 0.000009111 0.000014453 10 6 0.000043485 0.000022744 -0.000028865 11 1 -0.000009434 0.000001130 0.000006960 12 1 -0.000015914 -0.000010895 0.000011236 13 1 -0.000013601 -0.000009111 0.000014453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043485 RMS 0.000016209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021902 RMS 0.000006584 Search for a local minimum. Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -8.49D-07 DEPred=-5.34D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.51D-02 DXMaxT set to 1.90D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00528 0.01275 0.02899 0.03419 Eigenvalues --- 0.05053 0.05222 0.05847 0.06155 0.06537 Eigenvalues --- 0.12188 0.15451 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16244 0.16794 0.17979 Eigenvalues --- 0.23253 0.23269 0.30234 0.30562 0.32176 Eigenvalues --- 0.32231 0.32243 0.32265 0.32270 0.32274 Eigenvalues --- 0.32347 0.38546 0.40506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.19749 -0.24296 0.04237 0.00888 -0.00577 Iteration 1 RMS(Cart)= 0.00007958 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 6.15D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 -0.00002 -0.00012 0.00004 -0.00008 2.77210 R2 4.35299 0.00000 0.00018 -0.00005 0.00014 4.35313 R3 2.81223 -0.00001 -0.00005 0.00001 -0.00003 2.81220 R4 2.81223 -0.00001 -0.00005 0.00001 -0.00003 2.81220 R5 3.79746 0.00001 0.00005 0.00004 0.00009 3.79756 R6 2.05523 0.00000 0.00000 0.00000 0.00000 2.05524 R7 2.05523 0.00000 0.00000 0.00000 0.00000 2.05524 R8 2.06297 0.00001 0.00001 0.00001 0.00003 2.06300 R9 2.06599 -0.00001 -0.00003 0.00000 -0.00004 2.06596 R10 2.08544 0.00001 0.00006 -0.00001 0.00006 2.08549 R11 2.06599 -0.00001 -0.00003 0.00000 -0.00004 2.06596 R12 2.06297 0.00001 0.00001 0.00001 0.00003 2.06300 R13 2.08544 0.00001 0.00006 -0.00001 0.00006 2.08549 A1 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A2 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A3 1.90292 0.00000 -0.00002 -0.00001 -0.00003 1.90288 A4 1.90292 0.00000 -0.00002 -0.00001 -0.00003 1.90288 A5 2.08538 0.00001 0.00001 0.00001 0.00002 2.08539 A6 2.06413 0.00000 0.00001 -0.00002 -0.00002 2.06412 A7 2.06413 0.00000 0.00001 -0.00002 -0.00002 2.06412 A8 1.89025 0.00000 -0.00004 0.00003 -0.00001 1.89024 A9 1.89025 0.00000 -0.00004 0.00003 -0.00001 1.89024 A10 2.01597 0.00000 -0.00001 0.00002 0.00002 2.01599 A11 1.97910 0.00000 0.00000 0.00003 0.00003 1.97913 A12 1.95480 0.00000 0.00009 0.00001 0.00009 1.95490 A13 1.85094 0.00000 -0.00007 -0.00001 -0.00008 1.85086 A14 1.92684 0.00000 0.00013 0.00001 0.00013 1.92697 A15 1.88364 -0.00001 -0.00020 -0.00004 -0.00025 1.88339 A16 1.86164 0.00000 0.00005 0.00000 0.00004 1.86169 A17 1.95480 0.00000 0.00009 0.00001 0.00009 1.95490 A18 1.97910 0.00000 0.00000 0.00003 0.00003 1.97913 A19 1.85094 0.00000 -0.00007 -0.00001 -0.00008 1.85086 A20 1.92684 0.00000 0.00013 0.00001 0.00013 1.92697 A21 1.86164 0.00000 0.00005 0.00000 0.00004 1.86169 A22 1.88364 -0.00001 -0.00020 -0.00004 -0.00025 1.88339 D1 0.18269 0.00000 0.00003 0.00002 0.00005 0.18274 D2 2.75858 0.00000 0.00004 -0.00001 0.00003 2.75861 D3 -2.75858 0.00000 -0.00004 0.00001 -0.00003 -2.75861 D4 -0.18269 0.00000 -0.00003 -0.00002 -0.00005 -0.18274 D5 0.36433 -0.00001 -0.00022 0.00003 -0.00019 0.36414 D6 2.55930 0.00000 0.00002 0.00007 0.00009 2.55939 D7 -1.69961 0.00001 0.00008 0.00007 0.00014 -1.69947 D8 -0.77368 -0.00001 -0.00018 0.00000 -0.00018 -0.77386 D9 1.42129 0.00000 0.00006 0.00005 0.00010 1.42139 D10 -2.83762 0.00000 0.00012 0.00004 0.00016 -2.83746 D11 -2.97703 -0.00001 -0.00015 0.00003 -0.00011 -2.97714 D12 -0.78206 0.00000 0.00009 0.00007 0.00017 -0.78189 D13 1.24221 0.00001 0.00015 0.00007 0.00022 1.24243 D14 -2.55930 0.00000 -0.00002 -0.00007 -0.00009 -2.55939 D15 -0.36433 0.00001 0.00022 -0.00003 0.00019 -0.36414 D16 1.69961 -0.00001 -0.00008 -0.00007 -0.00014 1.69947 D17 -1.42129 0.00000 -0.00006 -0.00005 -0.00010 -1.42139 D18 0.77368 0.00001 0.00018 0.00000 0.00018 0.77386 D19 2.83762 0.00000 -0.00012 -0.00004 -0.00016 2.83746 D20 0.78206 0.00000 -0.00009 -0.00007 -0.00017 0.78189 D21 2.97703 0.00001 0.00015 -0.00003 0.00011 2.97714 D22 -1.24221 -0.00001 -0.00015 -0.00007 -0.00022 -1.24243 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.326692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3035 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4882 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0876 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1036 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7599 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7599 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.0291 -DE/DX = 0.0 ! ! A4 A(3,1,10) 109.0291 -DE/DX = 0.0 ! ! A5 A(6,1,10) 119.4834 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.2661 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.2661 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.3033 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.3033 -DE/DX = 0.0 ! ! A10 A(4,2,5) 115.5068 -DE/DX = 0.0 ! ! A11 A(1,6,7) 113.3941 -DE/DX = 0.0 ! ! A12 A(1,6,8) 112.0021 -DE/DX = 0.0 ! ! A13 A(1,6,9) 106.0512 -DE/DX = 0.0 ! ! A14 A(7,6,8) 110.3997 -DE/DX = 0.0 ! ! A15 A(7,6,9) 107.9245 -DE/DX = 0.0 ! ! A16 A(8,6,9) 106.6644 -DE/DX = 0.0 ! ! A17 A(1,10,11) 112.0021 -DE/DX = 0.0 ! ! A18 A(1,10,12) 113.3941 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.0512 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.3997 -DE/DX = 0.0 ! ! A21 A(11,10,13) 106.6644 -DE/DX = 0.0 ! ! A22 A(12,10,13) 107.9245 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 10.4673 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 158.0549 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -158.0549 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -10.4673 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 20.8747 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 146.6372 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -97.3806 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -44.3286 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 81.4338 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -162.5839 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -170.5712 -DE/DX = 0.0 ! ! D12 D(10,1,6,8) -44.8087 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) 71.1735 -DE/DX = 0.0 ! ! D14 D(2,1,10,11) -146.6372 -DE/DX = 0.0 ! ! D15 D(2,1,10,12) -20.8747 -DE/DX = 0.0 ! ! D16 D(2,1,10,13) 97.3806 -DE/DX = 0.0 ! ! D17 D(3,1,10,11) -81.4338 -DE/DX = 0.0 ! ! D18 D(3,1,10,12) 44.3286 -DE/DX = 0.0 ! ! D19 D(3,1,10,13) 162.5839 -DE/DX = 0.0 ! ! D20 D(6,1,10,11) 44.8087 -DE/DX = 0.0 ! ! D21 D(6,1,10,12) 170.5712 -DE/DX = 0.0 ! ! D22 D(6,1,10,13) -71.1735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276831 0.000000 0.186216 2 6 0 0.048828 0.000000 1.616586 3 35 0 1.919170 0.000000 0.881712 4 1 0 -0.097508 0.919833 2.178127 5 1 0 -0.097508 -0.919833 2.178127 6 6 0 -0.566773 1.285425 -0.505352 7 1 0 -0.169752 2.157881 0.017099 8 1 0 -0.227941 1.276830 -1.544761 9 1 0 -1.666258 1.376531 -0.531655 10 6 0 -0.566773 -1.285425 -0.505352 11 1 0 -0.227941 -1.276830 -1.544761 12 1 0 -0.169752 -2.157881 0.017099 13 1 0 -1.666258 -1.376531 -0.531655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 Br 2.303505 2.009532 0.000000 4 H 2.201354 1.087582 2.567835 0.000000 5 H 2.201354 1.087582 2.567835 1.839666 0.000000 6 C 1.488170 2.556150 3.123487 2.748622 3.504915 7 H 2.167144 2.694919 3.125316 2.491591 3.761327 8 H 2.151503 3.420675 3.482550 3.742239 4.324608 9 H 2.083431 3.074297 4.092400 3.164248 3.882935 10 C 1.488170 2.556150 3.123487 3.504915 2.748622 11 H 2.151503 3.420675 3.482550 4.324608 3.742239 12 H 2.167144 2.694919 3.125316 3.761327 2.491591 13 H 2.083431 3.074297 4.092400 3.882935 3.164248 6 7 8 9 10 6 C 0.000000 7 H 1.091677 0.000000 8 H 1.093276 1.794169 0.000000 9 H 1.103567 1.775152 1.762123 0.000000 10 C 2.570850 3.505272 2.785737 2.880203 0.000000 11 H 2.785737 3.773596 2.553660 3.183624 1.093276 12 H 3.505272 4.315761 3.773596 3.877206 1.091677 13 H 2.880203 3.877206 3.183624 2.753062 1.103567 11 12 13 11 H 0.000000 12 H 1.794169 0.000000 13 H 1.762123 1.775152 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952451 0.639563 0.000000 2 6 0 -1.038223 -0.824902 0.000000 3 35 0 0.962807 -0.640251 0.000000 4 1 0 -1.335224 -1.323432 0.919833 5 1 0 -1.335224 -1.323432 -0.919833 6 6 0 -1.038223 1.384529 1.285425 7 1 0 -0.802492 0.772149 2.157881 8 1 0 -0.423205 2.288372 1.276830 9 1 0 -2.086840 1.716135 1.376531 10 6 0 -1.038223 1.384529 -1.285425 11 1 0 -0.423205 2.288372 -1.276830 12 1 0 -0.802492 0.772149 -2.157881 13 1 0 -2.086840 1.716135 -1.376531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3363505 2.0542737 1.8927132 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.14043 -62.10231 -56.62294 -56.61932 -56.61809 Alpha occ. eigenvalues -- -10.50434 -10.46608 -10.38852 -10.38852 -8.81329 Alpha occ. eigenvalues -- -6.76804 -6.75558 -6.75142 -2.88361 -2.88101 Alpha occ. eigenvalues -- -2.87768 -2.86775 -2.86752 -1.09089 -0.98108 Alpha occ. eigenvalues -- -0.91153 -0.89537 -0.76624 -0.69289 -0.67788 Alpha occ. eigenvalues -- -0.65496 -0.60084 -0.59936 -0.59203 -0.57405 Alpha occ. eigenvalues -- -0.56920 -0.50845 -0.49455 Alpha virt. eigenvalues -- -0.29288 -0.22389 -0.09559 -0.06015 -0.05791 Alpha virt. eigenvalues -- -0.04587 -0.02354 -0.01177 -0.00509 -0.00238 Alpha virt. eigenvalues -- 0.01909 0.07455 0.09930 0.11402 0.20326 Alpha virt. eigenvalues -- 0.22626 0.23224 0.23555 0.27437 0.27931 Alpha virt. eigenvalues -- 0.30786 0.30972 0.31536 0.33775 0.35763 Alpha virt. eigenvalues -- 0.46705 0.49310 0.50029 0.53139 0.57088 Alpha virt. eigenvalues -- 0.57921 0.59262 0.63816 0.63818 0.69302 Alpha virt. eigenvalues -- 0.71146 0.71846 0.73559 0.74965 0.76862 Alpha virt. eigenvalues -- 0.79265 0.84077 0.96210 1.10902 1.14766 Alpha virt. eigenvalues -- 1.18001 1.24561 1.31222 1.45094 1.49042 Alpha virt. eigenvalues -- 1.60990 1.63979 1.67274 1.69951 1.78015 Alpha virt. eigenvalues -- 1.80291 1.89383 1.95291 2.01520 2.04717 Alpha virt. eigenvalues -- 2.07475 2.10882 2.18296 2.20174 2.32210 Alpha virt. eigenvalues -- 2.53102 2.55638 3.90888 4.02961 4.07143 Alpha virt. eigenvalues -- 4.29751 8.42264 73.36458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896916 0.321496 0.091260 -0.029968 -0.029968 0.375851 2 C 0.321496 5.206658 0.154951 0.365474 0.365474 -0.049468 3 Br 0.091260 0.154951 34.671571 -0.022921 -0.022921 -0.022191 4 H -0.029968 0.365474 -0.022921 0.426068 -0.019451 -0.001096 5 H -0.029968 0.365474 -0.022921 -0.019451 0.426068 0.002674 6 C 0.375851 -0.049468 -0.022191 -0.001096 0.002674 5.150659 7 H -0.026604 -0.004358 0.000354 0.002396 0.000080 0.373046 8 H -0.026380 0.004017 -0.003941 0.000050 -0.000090 0.372360 9 H -0.025419 -0.001113 0.002530 0.000101 -0.000058 0.353411 10 C 0.375851 -0.049468 -0.022191 0.002674 -0.001096 -0.055304 11 H -0.026380 0.004017 -0.003941 -0.000090 0.000050 -0.003300 12 H -0.026604 -0.004358 0.000354 0.000080 0.002396 0.003728 13 H -0.025419 -0.001113 0.002530 -0.000058 0.000101 -0.002084 7 8 9 10 11 12 1 C -0.026604 -0.026380 -0.025419 0.375851 -0.026380 -0.026604 2 C -0.004358 0.004017 -0.001113 -0.049468 0.004017 -0.004358 3 Br 0.000354 -0.003941 0.002530 -0.022191 -0.003941 0.000354 4 H 0.002396 0.000050 0.000101 0.002674 -0.000090 0.000080 5 H 0.000080 -0.000090 -0.000058 -0.001096 0.000050 0.002396 6 C 0.373046 0.372360 0.353411 -0.055304 -0.003300 0.003728 7 H 0.465272 -0.020518 -0.018477 0.003728 -0.000031 -0.000122 8 H -0.020518 0.453058 -0.018958 -0.003300 0.002698 -0.000031 9 H -0.018477 -0.018958 0.462907 -0.002084 0.000139 -0.000031 10 C 0.003728 -0.003300 -0.002084 5.150659 0.372360 0.373046 11 H -0.000031 0.002698 0.000139 0.372360 0.453058 -0.020518 12 H -0.000122 -0.000031 -0.000031 0.373046 -0.020518 0.465272 13 H -0.000031 0.000139 0.000528 0.353411 -0.018958 -0.018477 13 1 C -0.025419 2 C -0.001113 3 Br 0.002530 4 H -0.000058 5 H 0.000101 6 C -0.002084 7 H -0.000031 8 H 0.000139 9 H 0.000528 10 C 0.353411 11 H -0.018958 12 H -0.018477 13 H 0.462907 Mulliken charges: 1 1 C 0.155370 2 C -0.312207 3 Br 0.174556 4 H 0.276741 5 H 0.276741 6 C -0.498287 7 H 0.225266 8 H 0.240896 9 H 0.246525 10 C -0.498287 11 H 0.240896 12 H 0.225266 13 H 0.246525 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155370 2 C 0.241274 3 Br 0.174556 6 C 0.214400 10 C 0.214400 Electronic spatial extent (au): = 695.8693 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8866 Y= 1.5655 Z= 0.0000 Tot= 4.1901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8556 YY= -32.2881 ZZ= -35.8687 XY= -3.0984 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4819 YY= 1.0494 ZZ= -2.5312 XY= -3.0984 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1103 YYY= -8.6725 ZZZ= 0.0000 XYY= 0.2625 XXY= -3.5093 XXZ= 0.0000 XZZ= 1.2523 YZZ= -1.2211 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.7324 YYYY= -277.6335 ZZZZ= -191.4865 XXXY= 64.7627 XXXZ= 0.0000 YYYX= 77.7484 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.1799 XXZZ= -77.6318 YYZZ= -73.7127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.3420 N-N= 3.386204284965D+02 E-N=-7.158516524256D+03 KE= 2.711368739029D+03 Symmetry A' KE= 2.290493206376D+03 Symmetry A" KE= 4.208755326525D+02 B after Tr= -0.137719 0.000000 -0.074640 Rot= 0.999788 0.000000 0.020570 0.000000 Ang= 2.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Br,1,B2,2,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Variables: B1=1.46697453 B2=2.30350488 B3=1.08758183 B4=1.08758183 B5=1.48816963 B6=1.09167683 B7=1.0932763 B8=1.10356678 B9=1.48816963 B10=1.0932763 B11=1.09167683 B12=1.10356678 A1=59.60030388 A2=118.26609692 A3=118.26609692 A4=119.75986025 A5=113.39413508 A6=112.00207574 A7=106.05117984 A8=119.75986025 A9=112.00207574 A10=113.39413508 A11=106.05117984 D1=106.20617031 D2=-106.20617031 D3=-95.73888644 D4=20.87470782 D5=146.63717105 D6=-97.38058093 D7=95.73888644 D8=-146.63717105 D9=-20.87470782 D10=97.38058093 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\03-Sep -2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1)\\1,1 \C,-0.2995293505,0.,0.2193296387\C,0.0261298609,0.,1.6497003423\Br,1.8 96471522,0.,0.9148257878\H,-0.120206618,0.9198327929,2.2112406427\H,-0 .120206618,-0.9198327929,2.2112406427\C,-0.5894712217,1.2854249203,-0. 472237673\H,-0.1924510529,2.1578806222,0.0502126514\H,-0.2506399078,1. 2768300317,-1.5116473826\H,-1.6889562847,1.3765311706,-0.4985412761\C, -0.5894712217,-1.2854249203,-0.472237673\H,-0.2506399078,-1.2768300317 ,-1.5116473826\H,-0.1924510529,-2.1578806222,0.0502126514\H,-1.6889562 847,-1.3765311706,-0.4985412761\\Version=EM64L-G09RevD.01\State=1-A'\H F=-2728.654708\RMSD=2.767e-09\RMSF=1.621e-05\Dipole=-1.640169,0.,-0.16 54932\Quadrupole=2.3095904,-1.8818945,-0.4276959,0.,1.8598684,0.\PG=CS [SG(C2Br1),X(C2H8)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 6 minutes 11.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 3 16:10:18 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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-13362/152757/Gau-32004.chk" ---------- C4H8Br(+1) ---------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2768307727,0.,0.1862157821 C,0,0.0488284387,0.,1.6165864856 Br,0,1.9191700998,0.,0.8817119312 H,0,-0.0975080402,0.9198327929,2.1781267861 H,0,-0.0975080402,-0.9198327929,2.1781267861 C,0,-0.5667726439,1.2854249203,-0.5053515297 H,0,-0.169752475,2.1578806222,0.0170987947 H,0,-0.22794133,1.2768300317,-1.5447612392 H,0,-1.6662577069,1.3765311706,-0.5316551328 C,0,-0.5667726439,-1.2854249203,-0.5053515297 H,0,-0.22794133,-1.2768300317,-1.5447612392 H,0,-0.169752475,-2.1578806222,0.0170987947 H,0,-1.6662577069,-1.3765311706,-0.5316551328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3035 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4882 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.0095 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7599 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.7599 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.0291 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 109.0291 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 119.4834 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 118.2661 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.2661 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 108.3033 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 108.3033 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 115.5068 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 113.3941 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 112.0021 calculate D2E/DX2 analytically ! ! A13 A(1,6,9) 106.0512 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 110.3997 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 107.9245 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 106.6644 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 112.0021 calculate D2E/DX2 analytically ! ! A18 A(1,10,12) 113.3941 calculate D2E/DX2 analytically ! ! A19 A(1,10,13) 106.0512 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 110.3997 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 106.6644 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 107.9245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) 10.4673 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 158.0549 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,4) -158.0549 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -10.4673 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 20.8747 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 146.6372 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -97.3806 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -44.3286 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 81.4338 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,9) -162.5839 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -170.5712 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,8) -44.8087 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,9) 71.1735 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,11) -146.6372 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,12) -20.8747 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,13) 97.3806 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,11) -81.4338 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,12) 44.3286 calculate D2E/DX2 analytically ! ! D19 D(3,1,10,13) 162.5839 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,11) 44.8087 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,12) 170.5712 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,13) -71.1735 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 6 0 -0.276831 0.000000 0.186216 2 6 0 0.048828 0.000000 1.616586 3 35 0 1.919170 0.000000 0.881712 4 1 0 -0.097508 0.919833 2.178127 5 1 0 -0.097508 -0.919833 2.178127 6 6 0 -0.566773 1.285425 -0.505352 7 1 0 -0.169752 2.157881 0.017099 8 1 0 -0.227941 1.276830 -1.544761 9 1 0 -1.666258 1.376531 -0.531655 10 6 0 -0.566773 -1.285425 -0.505352 11 1 0 -0.227941 -1.276830 -1.544761 12 1 0 -0.169752 -2.157881 0.017099 13 1 0 -1.666258 -1.376531 -0.531655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 Br 2.303505 2.009532 0.000000 4 H 2.201354 1.087582 2.567835 0.000000 5 H 2.201354 1.087582 2.567835 1.839666 0.000000 6 C 1.488170 2.556150 3.123487 2.748622 3.504915 7 H 2.167144 2.694919 3.125316 2.491591 3.761327 8 H 2.151503 3.420675 3.482550 3.742239 4.324608 9 H 2.083431 3.074297 4.092400 3.164248 3.882935 10 C 1.488170 2.556150 3.123487 3.504915 2.748622 11 H 2.151503 3.420675 3.482550 4.324608 3.742239 12 H 2.167144 2.694919 3.125316 3.761327 2.491591 13 H 2.083431 3.074297 4.092400 3.882935 3.164248 6 7 8 9 10 6 C 0.000000 7 H 1.091677 0.000000 8 H 1.093276 1.794169 0.000000 9 H 1.103567 1.775152 1.762123 0.000000 10 C 2.570850 3.505272 2.785737 2.880203 0.000000 11 H 2.785737 3.773596 2.553660 3.183624 1.093276 12 H 3.505272 4.315761 3.773596 3.877206 1.091677 13 H 2.880203 3.877206 3.183624 2.753062 1.103567 11 12 13 11 H 0.000000 12 H 1.794169 0.000000 13 H 1.762123 1.775152 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952451 0.639563 0.000000 2 6 0 -1.038223 -0.824902 0.000000 3 35 0 0.962807 -0.640251 0.000000 4 1 0 -1.335224 -1.323432 0.919833 5 1 0 -1.335224 -1.323432 -0.919833 6 6 0 -1.038223 1.384529 1.285425 7 1 0 -0.802492 0.772149 2.157881 8 1 0 -0.423205 2.288372 1.276830 9 1 0 -2.086840 1.716135 1.376531 10 6 0 -1.038223 1.384529 -1.285425 11 1 0 -0.423205 2.288372 -1.276830 12 1 0 -0.802492 0.772149 -2.157881 13 1 0 -2.086840 1.716135 -1.376531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3363505 2.0542737 1.8927132 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.6204284965 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/152757/Gau-32004.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 (A') (A') (A') (A') (A") (A') (A') (A") (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=24242404. 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. SCF Done: E(RB3LYP) = -2728.65470799 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19746186D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=24192109. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 8.92D-15 3.70D-09 XBig12= 8.48D+01 5.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.92D-15 3.70D-09 XBig12= 1.43D+01 1.27D+00. 27 vectors produced by pass 2 Test12= 8.92D-15 3.70D-09 XBig12= 3.57D-01 1.16D-01. 27 vectors produced by pass 3 Test12= 8.92D-15 3.70D-09 XBig12= 2.10D-03 6.40D-03. 27 vectors produced by pass 4 Test12= 8.92D-15 3.70D-09 XBig12= 3.67D-06 2.26D-04. 18 vectors produced by pass 5 Test12= 8.92D-15 3.70D-09 XBig12= 3.37D-09 1.06D-05. 4 vectors produced by pass 6 Test12= 8.92D-15 3.70D-09 XBig12= 2.81D-12 3.70D-07. 1 vectors produced by pass 7 Test12= 8.92D-15 3.70D-09 XBig12= 2.53D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 58.77 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 (A') (A') (A') (A') (A") (A') (A') (A") (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.14043 -62.10231 -56.62294 -56.61932 -56.61809 Alpha occ. eigenvalues -- -10.50434 -10.46608 -10.38852 -10.38852 -8.81329 Alpha occ. eigenvalues -- -6.76804 -6.75558 -6.75142 -2.88361 -2.88101 Alpha occ. eigenvalues -- -2.87768 -2.86775 -2.86752 -1.09089 -0.98108 Alpha occ. eigenvalues -- -0.91153 -0.89537 -0.76624 -0.69289 -0.67788 Alpha occ. eigenvalues -- -0.65496 -0.60084 -0.59936 -0.59203 -0.57405 Alpha occ. eigenvalues -- -0.56920 -0.50845 -0.49455 Alpha virt. eigenvalues -- -0.29288 -0.22389 -0.09559 -0.06015 -0.05791 Alpha virt. eigenvalues -- -0.04587 -0.02354 -0.01177 -0.00509 -0.00238 Alpha virt. eigenvalues -- 0.01909 0.07455 0.09930 0.11402 0.20326 Alpha virt. eigenvalues -- 0.22626 0.23224 0.23555 0.27437 0.27931 Alpha virt. eigenvalues -- 0.30786 0.30972 0.31536 0.33775 0.35763 Alpha virt. eigenvalues -- 0.46705 0.49310 0.50029 0.53139 0.57088 Alpha virt. eigenvalues -- 0.57921 0.59262 0.63816 0.63818 0.69302 Alpha virt. eigenvalues -- 0.71146 0.71846 0.73559 0.74965 0.76862 Alpha virt. eigenvalues -- 0.79265 0.84077 0.96210 1.10902 1.14766 Alpha virt. eigenvalues -- 1.18001 1.24561 1.31222 1.45094 1.49042 Alpha virt. eigenvalues -- 1.60990 1.63979 1.67274 1.69951 1.78015 Alpha virt. eigenvalues -- 1.80291 1.89383 1.95291 2.01520 2.04717 Alpha virt. eigenvalues -- 2.07475 2.10882 2.18296 2.20174 2.32210 Alpha virt. eigenvalues -- 2.53102 2.55638 3.90888 4.02961 4.07143 Alpha virt. eigenvalues -- 4.29751 8.42264 73.36458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896916 0.321496 0.091260 -0.029968 -0.029968 0.375851 2 C 0.321496 5.206657 0.154951 0.365474 0.365474 -0.049468 3 Br 0.091260 0.154951 34.671571 -0.022921 -0.022921 -0.022191 4 H -0.029968 0.365474 -0.022921 0.426068 -0.019451 -0.001096 5 H -0.029968 0.365474 -0.022921 -0.019451 0.426068 0.002674 6 C 0.375851 -0.049468 -0.022191 -0.001096 0.002674 5.150658 7 H -0.026604 -0.004358 0.000354 0.002396 0.000080 0.373046 8 H -0.026380 0.004017 -0.003941 0.000050 -0.000090 0.372360 9 H -0.025419 -0.001113 0.002530 0.000101 -0.000058 0.353411 10 C 0.375851 -0.049468 -0.022191 0.002674 -0.001096 -0.055304 11 H -0.026380 0.004017 -0.003941 -0.000090 0.000050 -0.003300 12 H -0.026604 -0.004358 0.000354 0.000080 0.002396 0.003728 13 H -0.025419 -0.001113 0.002530 -0.000058 0.000101 -0.002084 7 8 9 10 11 12 1 C -0.026604 -0.026380 -0.025419 0.375851 -0.026380 -0.026604 2 C -0.004358 0.004017 -0.001113 -0.049468 0.004017 -0.004358 3 Br 0.000354 -0.003941 0.002530 -0.022191 -0.003941 0.000354 4 H 0.002396 0.000050 0.000101 0.002674 -0.000090 0.000080 5 H 0.000080 -0.000090 -0.000058 -0.001096 0.000050 0.002396 6 C 0.373046 0.372360 0.353411 -0.055304 -0.003300 0.003728 7 H 0.465272 -0.020518 -0.018477 0.003728 -0.000031 -0.000122 8 H -0.020518 0.453058 -0.018958 -0.003300 0.002698 -0.000031 9 H -0.018477 -0.018958 0.462907 -0.002084 0.000139 -0.000031 10 C 0.003728 -0.003300 -0.002084 5.150658 0.372360 0.373046 11 H -0.000031 0.002698 0.000139 0.372360 0.453058 -0.020518 12 H -0.000122 -0.000031 -0.000031 0.373046 -0.020518 0.465272 13 H -0.000031 0.000139 0.000528 0.353411 -0.018958 -0.018477 13 1 C -0.025419 2 C -0.001113 3 Br 0.002530 4 H -0.000058 5 H 0.000101 6 C -0.002084 7 H -0.000031 8 H 0.000139 9 H 0.000528 10 C 0.353411 11 H -0.018958 12 H -0.018477 13 H 0.462907 Mulliken charges: 1 1 C 0.155369 2 C -0.312207 3 Br 0.174556 4 H 0.276741 5 H 0.276741 6 C -0.498287 7 H 0.225266 8 H 0.240896 9 H 0.246525 10 C -0.498287 11 H 0.240896 12 H 0.225266 13 H 0.246525 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155369 2 C 0.241275 3 Br 0.174556 6 C 0.214400 10 C 0.214400 APT charges: 1 1 C 0.772137 2 C 0.077526 3 Br -0.121762 4 H 0.083046 5 H 0.083046 6 C -0.198455 7 H 0.063427 8 H 0.087054 9 H 0.100977 10 C -0.198455 11 H 0.087054 12 H 0.063427 13 H 0.100977 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.772137 2 C 0.243619 3 Br -0.121762 6 C 0.053003 10 C 0.053003 Electronic spatial extent (au): = 695.8693 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8866 Y= 1.5655 Z= 0.0000 Tot= 4.1901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8556 YY= -32.2881 ZZ= -35.8687 XY= -3.0984 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4819 YY= 1.0494 ZZ= -2.5312 XY= -3.0984 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1103 YYY= -8.6725 ZZZ= 0.0000 XYY= 0.2625 XXY= -3.5093 XXZ= 0.0000 XZZ= 1.2523 YZZ= -1.2211 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.7324 YYYY= -277.6335 ZZZZ= -191.4865 XXXY= 64.7627 XXXZ= 0.0000 YYYX= 77.7484 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.1799 XXZZ= -77.6318 YYZZ= -73.7127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.3420 N-N= 3.386204284965D+02 E-N=-7.158516522698D+03 KE= 2.711368738310D+03 Symmetry A' KE= 2.290493205975D+03 Symmetry A" KE= 4.208755323346D+02 Exact polarizability: 64.769 -12.237 60.168 0.000 0.000 51.385 Approx polarizability: 119.403 -23.248 88.432 0.000 0.000 71.511 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.2913 -0.0168 -0.0154 -0.0063 9.6348 15.5766 Low frequencies --- 149.5611 156.1036 195.5717 Diagonal vibrational polarizability: 25.2413350 33.2661849 4.2725168 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 -- 149.5118 156.1012 195.5595 Red. masses -- 1.2355 3.6114 1.9687 Frc consts -- 0.0163 0.0518 0.0444 IR Inten -- 1.6933 38.5015 1.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.11 0.14 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 0.06 0.07 0.13 0.00 0.00 0.00 -0.12 3 35 0.00 0.00 -0.02 0.07 -0.09 0.00 0.00 0.00 0.05 4 1 0.03 0.02 0.08 0.03 0.13 -0.01 -0.07 -0.03 -0.17 5 1 -0.03 -0.02 0.08 0.03 0.13 0.01 0.07 0.03 -0.17 6 6 -0.08 0.01 0.01 -0.16 0.13 -0.01 0.14 -0.05 -0.04 7 1 0.22 0.12 0.00 0.04 0.20 -0.02 0.49 -0.04 -0.12 8 1 -0.40 0.23 -0.08 -0.42 0.30 -0.07 -0.03 0.06 -0.15 9 1 -0.20 -0.38 0.12 -0.25 -0.16 0.06 0.10 -0.28 0.25 10 6 0.08 -0.01 0.01 -0.16 0.13 0.01 -0.14 0.05 -0.04 11 1 0.40 -0.23 -0.08 -0.42 0.30 0.07 0.03 -0.06 -0.15 12 1 -0.22 -0.12 0.00 0.04 0.20 0.02 -0.49 0.04 -0.12 13 1 0.20 0.38 0.12 -0.25 -0.16 -0.06 -0.10 0.28 0.25 4 5 6 A' A' A" Frequencies -- 226.2530 398.9379 406.1746 Red. masses -- 1.1726 2.2260 2.2056 Frc consts -- 0.0354 0.2087 0.2144 IR Inten -- 8.6772 6.1590 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.01 0.14 0.00 0.00 0.00 -0.13 2 6 0.01 0.00 0.00 -0.02 0.16 0.00 0.00 0.00 0.19 3 35 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.01 0.00 -0.05 0.17 0.00 0.08 0.32 0.39 5 1 0.02 -0.01 0.00 -0.05 0.17 0.00 -0.08 -0.32 0.39 6 6 -0.05 0.02 -0.01 -0.01 -0.10 0.15 0.01 -0.15 -0.07 7 1 -0.41 -0.06 0.03 -0.05 -0.37 -0.03 -0.04 -0.30 -0.16 8 1 0.26 -0.18 0.10 0.02 -0.12 0.44 0.02 -0.16 0.12 9 1 0.06 0.40 -0.21 0.00 -0.10 0.23 0.01 -0.15 -0.04 10 6 -0.05 0.02 0.01 -0.01 -0.10 -0.15 -0.01 0.15 -0.07 11 1 0.26 -0.18 -0.10 0.02 -0.12 -0.44 -0.02 0.16 0.12 12 1 -0.41 -0.06 -0.03 -0.05 -0.37 0.03 0.04 0.30 -0.16 13 1 0.06 0.40 0.21 0.00 -0.10 -0.23 -0.01 0.15 -0.04 7 8 9 A' A' A' Frequencies -- 445.7634 535.5147 783.3432 Red. masses -- 2.4104 5.8576 3.7016 Frc consts -- 0.2822 0.9897 1.3383 IR Inten -- 27.3415 13.0990 25.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.01 0.00 -0.07 0.07 0.00 0.08 -0.04 0.00 2 6 0.05 0.03 0.00 0.59 -0.05 0.00 -0.06 -0.25 0.00 3 35 -0.03 -0.01 0.00 -0.10 -0.01 0.00 0.01 0.00 0.00 4 1 0.00 0.07 0.00 0.50 -0.06 -0.04 0.04 -0.32 0.00 5 1 0.00 0.07 0.00 0.50 -0.06 0.04 0.04 -0.32 0.00 6 6 -0.06 0.00 -0.01 0.02 0.02 0.04 -0.04 0.15 0.25 7 1 -0.31 0.02 0.07 0.05 -0.06 -0.02 0.01 0.20 0.28 8 1 -0.19 0.09 0.23 0.07 -0.02 0.06 0.00 0.13 0.23 9 1 -0.14 -0.17 -0.43 0.05 0.10 0.16 -0.03 0.14 0.25 10 6 -0.06 0.00 0.01 0.02 0.02 -0.04 -0.04 0.15 -0.25 11 1 -0.19 0.09 -0.23 0.07 -0.02 -0.06 0.00 0.13 -0.23 12 1 -0.31 0.02 -0.07 0.05 -0.06 0.02 0.01 0.20 -0.28 13 1 -0.14 -0.17 0.43 0.05 0.10 -0.16 -0.03 0.14 -0.25 10 11 12 A" A" A" Frequencies -- 873.2962 927.3261 997.1405 Red. masses -- 1.3505 1.1585 1.2034 Frc consts -- 0.6068 0.5870 0.7050 IR Inten -- 5.8296 0.5246 0.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.02 2 6 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.02 3 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.04 -0.18 -0.06 0.66 0.16 0.17 0.17 -0.27 -0.06 5 1 -0.04 0.18 -0.06 -0.66 -0.16 0.17 -0.17 0.27 -0.06 6 6 0.10 -0.06 -0.02 0.00 0.00 0.02 0.03 0.08 -0.02 7 1 -0.20 0.11 0.17 -0.01 0.06 0.06 -0.08 -0.28 -0.25 8 1 -0.18 0.13 0.01 -0.01 0.01 -0.03 -0.01 0.11 0.45 9 1 -0.03 -0.23 -0.52 0.00 0.01 -0.03 -0.04 -0.15 0.06 10 6 -0.10 0.06 -0.02 0.00 0.00 0.02 -0.03 -0.08 -0.02 11 1 0.18 -0.13 0.01 0.01 -0.01 -0.03 0.01 -0.11 0.45 12 1 0.20 -0.11 0.17 0.01 -0.06 0.06 0.08 0.28 -0.25 13 1 0.03 0.23 -0.52 0.00 -0.01 -0.03 0.04 0.15 0.06 13 14 15 A" A' A' Frequencies -- 1025.2438 1025.9673 1082.3344 Red. masses -- 1.3799 1.6602 1.5968 Frc consts -- 0.8546 1.0296 1.1021 IR Inten -- 0.6335 37.7343 44.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.10 -0.09 0.00 0.13 0.03 0.00 2 6 0.00 0.00 -0.09 0.03 0.12 0.00 -0.02 -0.06 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.51 0.10 -0.03 0.20 0.02 0.00 -0.06 0.01 5 1 0.27 -0.51 0.10 -0.03 0.20 -0.02 0.00 -0.06 -0.01 6 6 0.04 0.06 0.06 -0.08 -0.05 0.06 -0.09 0.05 -0.08 7 1 -0.10 0.02 0.08 0.19 0.24 0.20 0.20 -0.26 -0.37 8 1 -0.08 0.15 0.26 0.10 -0.18 -0.39 0.18 -0.13 0.10 9 1 -0.03 -0.11 -0.12 0.04 0.26 0.17 0.00 0.12 0.38 10 6 -0.04 -0.06 0.06 -0.08 -0.05 -0.06 -0.09 0.05 0.08 11 1 0.08 -0.15 0.26 0.10 -0.18 0.39 0.18 -0.13 -0.10 12 1 0.10 -0.02 0.08 0.19 0.24 -0.20 0.20 -0.26 0.37 13 1 0.03 0.11 -0.12 0.04 0.26 -0.17 0.00 0.12 -0.38 16 17 18 A' A" A' Frequencies -- 1154.4949 1339.5130 1346.2088 Red. masses -- 1.1826 2.4420 2.6008 Frc consts -- 0.9287 2.5816 2.7770 IR Inten -- 17.9448 12.1933 57.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 0.33 0.04 0.32 0.00 2 6 0.09 -0.08 0.00 0.00 0.00 -0.08 -0.01 -0.13 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.64 0.28 -0.03 -0.10 0.37 0.08 -0.14 -0.29 -0.11 5 1 -0.64 0.28 0.03 0.10 -0.37 0.08 -0.14 -0.29 0.11 6 6 0.00 0.01 0.00 0.00 0.02 -0.09 -0.02 -0.11 0.01 7 1 -0.01 -0.02 -0.01 -0.04 -0.29 -0.30 0.19 0.06 0.05 8 1 -0.01 0.02 0.04 0.17 -0.10 -0.11 -0.16 0.00 -0.31 9 1 0.00 0.01 0.02 -0.07 -0.23 0.00 0.09 0.30 -0.23 10 6 0.00 0.01 0.00 0.00 -0.02 -0.09 -0.02 -0.11 -0.01 11 1 -0.01 0.02 -0.04 -0.17 0.10 -0.11 -0.16 0.00 0.31 12 1 -0.01 -0.02 0.01 0.04 0.29 -0.30 0.19 0.06 -0.05 13 1 0.00 0.01 -0.02 0.07 0.23 0.00 0.09 0.30 0.23 19 20 21 A" A' A" Frequencies -- 1411.1357 1423.4169 1453.6779 Red. masses -- 1.2423 1.1646 1.0548 Frc consts -- 1.4575 1.3902 1.3132 IR Inten -- 48.7783 28.9922 2.5692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.06 -0.01 -0.05 -0.05 -0.05 0.00 0.04 0.01 5 1 -0.01 0.06 -0.01 -0.05 -0.05 0.05 0.00 -0.04 0.01 6 6 -0.03 0.05 0.08 -0.02 0.05 0.06 -0.02 -0.03 0.01 7 1 0.28 -0.12 -0.12 0.17 -0.16 -0.14 0.36 -0.11 -0.17 8 1 0.29 -0.19 -0.16 0.31 -0.19 -0.23 -0.24 0.14 0.16 9 1 -0.14 -0.21 -0.41 -0.15 -0.28 -0.35 0.09 0.39 -0.26 10 6 0.03 -0.05 0.08 -0.02 0.05 -0.06 0.02 0.03 0.01 11 1 -0.29 0.19 -0.16 0.31 -0.19 0.23 0.24 -0.14 0.16 12 1 -0.28 0.12 -0.12 0.17 -0.16 0.14 -0.36 0.11 -0.17 13 1 0.14 0.21 -0.41 -0.15 -0.28 0.35 -0.09 -0.39 -0.26 22 23 24 A' A" A' Frequencies -- 1485.1305 1495.7299 1521.5618 Red. masses -- 1.0621 1.1251 1.2804 Frc consts -- 1.3802 1.4830 1.7465 IR Inten -- 29.7450 11.5841 10.6923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.09 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.12 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.10 0.18 0.13 0.00 0.02 0.00 0.21 0.44 0.38 5 1 0.10 0.18 -0.13 0.00 -0.02 0.00 0.21 0.44 -0.38 6 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.06 0.00 -0.01 -0.01 7 1 0.40 -0.03 -0.12 0.25 0.38 0.15 -0.05 0.13 0.11 8 1 -0.12 0.08 0.26 0.21 -0.17 0.42 0.15 -0.12 -0.03 9 1 0.05 0.26 -0.32 -0.04 -0.09 -0.02 -0.05 -0.17 0.05 10 6 -0.02 -0.01 -0.01 0.03 0.02 -0.06 0.00 -0.01 0.01 11 1 -0.12 0.08 -0.26 -0.21 0.17 0.42 0.15 -0.12 0.03 12 1 0.40 -0.03 0.12 -0.25 -0.38 0.15 -0.05 0.13 -0.11 13 1 0.05 0.26 0.32 0.04 0.09 -0.02 -0.05 -0.17 -0.05 25 26 27 A' A" A' Frequencies -- 1529.4545 3014.8286 3026.0562 Red. masses -- 1.0927 1.0547 1.0554 Frc consts -- 1.5059 5.6482 5.6938 IR Inten -- 12.8373 19.6615 24.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 -0.16 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.08 -0.16 0.13 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.02 -0.02 -0.05 -0.04 0.02 0.01 0.04 -0.02 -0.02 7 1 0.20 0.38 0.18 -0.05 0.10 -0.13 0.05 -0.10 0.14 8 1 0.22 -0.18 0.36 -0.10 -0.13 0.00 0.11 0.14 0.00 9 1 -0.05 -0.13 -0.01 0.63 -0.20 -0.06 -0.63 0.20 0.06 10 6 -0.02 -0.02 0.05 0.04 -0.02 0.01 0.04 -0.02 0.02 11 1 0.22 -0.18 -0.36 0.10 0.13 0.00 0.11 0.14 0.00 12 1 0.20 0.38 -0.18 0.05 -0.10 -0.13 0.05 -0.10 -0.14 13 1 -0.05 -0.13 0.01 -0.63 0.20 -0.06 -0.63 0.20 -0.06 28 29 30 A" A' A' Frequencies -- 3121.6247 3126.3407 3161.7014 Red. masses -- 1.0767 1.0772 1.0545 Frc consts -- 6.1814 6.2030 6.2109 IR Inten -- 0.0118 3.6418 5.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.18 -0.32 0.60 5 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.18 -0.32 -0.60 6 6 0.05 0.01 0.02 -0.05 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.08 0.22 -0.30 0.08 -0.23 0.32 0.00 0.01 -0.01 8 1 -0.31 -0.46 0.01 0.29 0.44 -0.01 0.02 0.03 0.00 9 1 -0.20 0.07 0.02 0.21 -0.07 -0.02 0.00 0.00 0.00 10 6 -0.05 -0.01 0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 11 1 0.31 0.46 0.01 0.29 0.44 0.01 0.02 0.03 0.00 12 1 0.08 -0.22 -0.30 0.08 -0.23 -0.32 0.00 0.01 0.01 13 1 0.20 -0.07 0.02 0.21 -0.07 0.02 0.00 0.00 0.00 31 32 33 A" A' A" Frequencies -- 3178.9095 3181.0476 3259.0229 Red. masses -- 1.1065 1.1074 1.1209 Frc consts -- 6.5883 6.6026 7.0147 IR Inten -- 0.3162 0.9467 8.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.18 -0.32 0.60 5 1 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.18 0.32 0.60 6 6 0.01 0.06 -0.04 0.01 0.06 -0.04 0.00 0.00 0.00 7 1 0.13 -0.32 0.46 0.12 -0.31 0.44 0.00 0.00 0.01 8 1 -0.23 -0.33 0.00 -0.25 -0.35 0.00 0.00 0.00 0.00 9 1 0.04 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.06 -0.04 0.01 0.06 0.04 0.00 0.00 0.00 11 1 0.23 0.33 0.00 -0.25 -0.35 0.00 0.00 0.00 0.00 12 1 -0.13 0.32 0.46 0.12 -0.31 -0.44 0.00 0.00 0.01 13 1 -0.04 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 338.19765 878.53008 953.52067 X 0.75291 0.00000 0.65813 Y -0.65813 0.00000 0.75291 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25610 0.09859 0.09084 Rotational constants (GHZ): 5.33635 2.05427 1.89271 Zero-point vibrational energy 289845.1 (Joules/Mol) 69.27465 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.11 224.59 281.37 325.53 573.98 (Kelvin) 584.39 641.35 770.49 1127.05 1256.48 1334.21 1434.66 1475.10 1476.14 1557.24 1661.06 1927.26 1936.89 2030.31 2047.98 2091.52 2136.77 2152.02 2189.19 2200.54 4337.66 4353.81 4491.32 4498.10 4548.98 4573.74 4576.81 4689.00 Zero-point correction= 0.110396 (Hartree/Particle) Thermal correction to Energy= 0.117075 Thermal correction to Enthalpy= 0.118019 Thermal correction to Gibbs Free Energy= 0.079333 Sum of electronic and zero-point Energies= -2728.544312 Sum of electronic and thermal Energies= -2728.537633 Sum of electronic and thermal Enthalpies= -2728.536689 Sum of electronic and thermal Free Energies= -2728.575375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.466 23.008 81.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.140 Vibrational 71.688 17.047 13.670 Vibration 1 0.618 1.903 2.678 Vibration 2 0.620 1.896 2.597 Vibration 3 0.636 1.846 2.174 Vibration 4 0.650 1.801 1.908 Vibration 5 0.765 1.472 0.967 Vibration 6 0.771 1.457 0.940 Vibration 7 0.805 1.370 0.809 Vibration 8 0.891 1.171 0.575 Q Log10(Q) Ln(Q) Total Bot 0.323289D-36 -36.490410 -84.022273 Total V=0 0.194179D+15 14.288201 32.899799 Vib (Bot) 0.275265D-49 -49.560249 -114.116690 Vib (Bot) 1 0.135640D+01 0.132387 0.304832 Vib (Bot) 2 0.129663D+01 0.112815 0.259767 Vib (Bot) 3 0.102133D+01 0.009165 0.021104 Vib (Bot) 4 0.871940D+00 -0.059514 -0.137035 Vib (Bot) 5 0.447124D+00 -0.349572 -0.804919 Vib (Bot) 6 0.436825D+00 -0.359693 -0.828223 Vib (Bot) 7 0.386024D+00 -0.413385 -0.951855 Vib (Bot) 8 0.297109D+00 -0.527084 -1.213657 Vib (V=0) 0.165334D+02 1.218362 2.805383 Vib (V=0) 1 0.194562D+01 0.289058 0.665580 Vib (V=0) 2 0.188969D+01 0.276391 0.636414 Vib (V=0) 3 0.163715D+01 0.214089 0.492957 Vib (V=0) 4 0.150513D+01 0.177573 0.408877 Vib (V=0) 5 0.117076D+01 0.068468 0.157654 Vib (V=0) 6 0.116394D+01 0.065930 0.151811 Vib (V=0) 7 0.113168D+01 0.053722 0.123700 Vib (V=0) 8 0.108161D+01 0.034072 0.078453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616402D+08 7.789864 17.936824 Rotational 0.190535D+06 5.279975 12.157592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018409 0.000000000 0.000023203 2 6 -0.000010161 0.000000000 -0.000014634 3 35 0.000012490 0.000000000 -0.000011542 4 1 0.000003504 0.000002848 -0.000002295 5 1 0.000003504 -0.000002848 -0.000002295 6 6 0.000043479 -0.000022737 -0.000028873 7 1 -0.000015913 0.000010894 0.000011238 8 1 -0.000009434 -0.000001131 0.000006963 9 1 -0.000013596 0.000009109 0.000014454 10 6 0.000043479 0.000022737 -0.000028873 11 1 -0.000009434 0.000001131 0.000006963 12 1 -0.000015913 -0.000010894 0.000011238 13 1 -0.000013596 -0.000009109 0.000014454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043479 RMS 0.000016208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021894 RMS 0.000006583 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 --- 0.00118 0.00219 0.01212 0.02001 0.03109 Eigenvalues --- 0.03869 0.04139 0.04473 0.04676 0.05133 Eigenvalues --- 0.09168 0.10780 0.12623 0.12707 0.12819 Eigenvalues --- 0.13015 0.14212 0.14485 0.14760 0.15231 Eigenvalues --- 0.18791 0.18857 0.30978 0.32540 0.33029 Eigenvalues --- 0.33334 0.34851 0.34906 0.35371 0.35430 Eigenvalues --- 0.35616 0.36263 0.36591 Angle between quadratic step and forces= 42.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 -0.00002 0.00000 -0.00006 -0.00006 2.77212 R2 4.35299 0.00000 0.00000 0.00011 0.00011 4.35310 R3 2.81223 -0.00001 0.00000 -0.00004 -0.00004 2.81219 R4 2.81223 -0.00001 0.00000 -0.00004 -0.00004 2.81219 R5 3.79746 0.00001 0.00000 0.00009 0.00009 3.79756 R6 2.05523 0.00000 0.00000 0.00000 0.00000 2.05524 R7 2.05523 0.00000 0.00000 0.00000 0.00000 2.05524 R8 2.06297 0.00001 0.00000 0.00003 0.00003 2.06300 R9 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06596 R10 2.08544 0.00001 0.00000 0.00006 0.00006 2.08550 R11 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06596 R12 2.06297 0.00001 0.00000 0.00003 0.00003 2.06300 R13 2.08544 0.00001 0.00000 0.00006 0.00006 2.08550 A1 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A2 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A3 1.90292 0.00000 0.00000 -0.00004 -0.00004 1.90288 A4 1.90292 0.00000 0.00000 -0.00004 -0.00004 1.90288 A5 2.08538 0.00001 0.00000 0.00002 0.00002 2.08540 A6 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06412 A7 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06412 A8 1.89025 0.00000 0.00000 -0.00002 -0.00002 1.89023 A9 1.89025 0.00000 0.00000 -0.00002 -0.00002 1.89023 A10 2.01597 0.00000 0.00000 0.00003 0.00003 2.01600 A11 1.97910 0.00000 0.00000 0.00003 0.00003 1.97913 A12 1.95480 0.00000 0.00000 0.00010 0.00010 1.95490 A13 1.85094 0.00000 0.00000 -0.00008 -0.00008 1.85086 A14 1.92684 0.00000 0.00000 0.00013 0.00013 1.92697 A15 1.88364 -0.00001 0.00000 -0.00025 -0.00025 1.88338 A16 1.86164 0.00000 0.00000 0.00005 0.00005 1.86169 A17 1.95480 0.00000 0.00000 0.00010 0.00010 1.95490 A18 1.97910 0.00000 0.00000 0.00003 0.00003 1.97913 A19 1.85094 0.00000 0.00000 -0.00008 -0.00008 1.85086 A20 1.92684 0.00000 0.00000 0.00013 0.00013 1.92697 A21 1.86164 0.00000 0.00000 0.00005 0.00005 1.86169 A22 1.88364 -0.00001 0.00000 -0.00025 -0.00025 1.88338 D1 0.18269 0.00000 0.00000 0.00004 0.00004 0.18272 D2 2.75858 0.00000 0.00000 0.00005 0.00005 2.75863 D3 -2.75858 0.00000 0.00000 -0.00005 -0.00005 -2.75863 D4 -0.18269 0.00000 0.00000 -0.00004 -0.00004 -0.18272 D5 0.36433 -0.00001 0.00000 -0.00020 -0.00020 0.36413 D6 2.55930 0.00000 0.00000 0.00009 0.00009 2.55939 D7 -1.69961 0.00001 0.00000 0.00015 0.00015 -1.69946 D8 -0.77368 -0.00001 0.00000 -0.00019 -0.00019 -0.77387 D9 1.42129 0.00000 0.00000 0.00010 0.00010 1.42139 D10 -2.83762 0.00000 0.00000 0.00016 0.00016 -2.83747 D11 -2.97703 -0.00001 0.00000 -0.00011 -0.00011 -2.97714 D12 -0.78206 0.00000 0.00000 0.00017 0.00017 -0.78189 D13 1.24221 0.00001 0.00000 0.00023 0.00023 1.24245 D14 -2.55930 0.00000 0.00000 -0.00009 -0.00009 -2.55939 D15 -0.36433 0.00001 0.00000 0.00020 0.00020 -0.36413 D16 1.69961 -0.00001 0.00000 -0.00015 -0.00015 1.69946 D17 -1.42129 0.00000 0.00000 -0.00010 -0.00010 -1.42139 D18 0.77368 0.00001 0.00000 0.00019 0.00019 0.77387 D19 2.83762 0.00000 0.00000 -0.00016 -0.00016 2.83747 D20 0.78206 0.00000 0.00000 -0.00017 -0.00017 0.78189 D21 2.97703 0.00001 0.00000 0.00011 0.00011 2.97714 D22 -1.24221 -0.00001 0.00000 -0.00023 -0.00023 -1.24245 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.562624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3035 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4882 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0876 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1036 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7599 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7599 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.0291 -DE/DX = 0.0 ! ! A4 A(3,1,10) 109.0291 -DE/DX = 0.0 ! ! A5 A(6,1,10) 119.4834 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.2661 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.2661 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.3033 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.3033 -DE/DX = 0.0 ! ! A10 A(4,2,5) 115.5068 -DE/DX = 0.0 ! ! A11 A(1,6,7) 113.3941 -DE/DX = 0.0 ! ! A12 A(1,6,8) 112.0021 -DE/DX = 0.0 ! ! A13 A(1,6,9) 106.0512 -DE/DX = 0.0 ! ! A14 A(7,6,8) 110.3997 -DE/DX = 0.0 ! ! A15 A(7,6,9) 107.9245 -DE/DX = 0.0 ! ! A16 A(8,6,9) 106.6644 -DE/DX = 0.0 ! ! A17 A(1,10,11) 112.0021 -DE/DX = 0.0 ! ! A18 A(1,10,12) 113.3941 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.0512 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.3997 -DE/DX = 0.0 ! ! A21 A(11,10,13) 106.6644 -DE/DX = 0.0 ! ! A22 A(12,10,13) 107.9245 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 10.4673 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 158.0549 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -158.0549 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -10.4673 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 20.8747 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 146.6372 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -97.3806 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -44.3286 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 81.4338 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -162.5839 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -170.5712 -DE/DX = 0.0 ! ! D12 D(10,1,6,8) -44.8087 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) 71.1735 -DE/DX = 0.0 ! ! D14 D(2,1,10,11) -146.6372 -DE/DX = 0.0 ! ! D15 D(2,1,10,12) -20.8747 -DE/DX = 0.0 ! ! D16 D(2,1,10,13) 97.3806 -DE/DX = 0.0 ! ! D17 D(3,1,10,11) -81.4338 -DE/DX = 0.0 ! ! D18 D(3,1,10,12) 44.3286 -DE/DX = 0.0 ! ! D19 D(3,1,10,13) 162.5839 -DE/DX = 0.0 ! ! D20 D(6,1,10,11) 44.8087 -DE/DX = 0.0 ! ! D21 D(6,1,10,12) 170.5712 -DE/DX = 0.0 ! ! D22 D(6,1,10,13) -71.1735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\03-Sep -2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C4H8Br(+1)\\1,1\C,-0.2768307727,0.,0.1862157821\C,0.048828438 7,0.,1.6165864856\Br,1.9191700998,0.,0.8817119312\H,-0.0975080402,0.91 98327929,2.1781267861\H,-0.0975080402,-0.9198327929,2.1781267861\C,-0. 5667726439,1.2854249203,-0.5053515297\H,-0.169752475,2.1578806222,0.01 70987947\H,-0.22794133,1.2768300317,-1.5447612392\H,-1.6662577069,1.37 65311706,-0.5316551328\C,-0.5667726439,-1.2854249203,-0.5053515297\H,- 0.22794133,-1.2768300317,-1.5447612392\H,-0.169752475,-2.1578806222,0. 0170987947\H,-1.6662577069,-1.3765311706,-0.5316551328\\Version=EM64L- G09RevD.01\State=1-A'\HF=-2728.654708\RMSD=1.089e-09\RMSF=1.621e-05\Ze 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